Chemical Components in the PDB

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1BV : Summary

Code

1BV

One-letter code

X

Molecule name

(2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,6S,7E,10E,13aR,14aR,16aS)-2-{[7-methoxy-8-methyl-2-(propan-2-yloxy)quinolin-4-yl]oxy}-N-[(1-methylcyclopropyl)sulfonyl]-6-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-5,16-dioxo-1,2,3,6,9,12,13,13a,14,15,16,16a-dodecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide

Formula

C41 H51 N7 O9 S

Formal charge

0

Molecular weight

817.95 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC2C=CCC=CCCC6CC6(C(=O)NS(=O)(=O)C1(C)CC1)NC(=O)C5N(C2=O)CC(Oc3c4ccc(OC)c(c4nc(OC(C)C)c3)C)C5)c7nn(cc7)C
SMILES CACTVS 3.370 COc1ccc2c(O[CH]3C[CH]4N(C3)C(=O)[CH](NC(=O)c5ccn(C)n5)C=CCC=CCC[CH]6C[C]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc2c1nc(cc2OC3CC4C(=O)NC5(CC5CCC=CCC=CC(C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC
Canonical SMILES CACTVS 3.370 COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@@H](NC(=O)c5ccn(C)n5)/C=C/C/C=C/CC[C@@H]6C[C@]6(NC4=O)C(=O)N[S](=O)(=O)C7(C)CC7)cc(OC(C)C)nc2c1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(ccc2c1nc(cc2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CC/C=C/C/C=C/[C@@H](C(=O)N4C3)NC(=O)c6ccn(n6)C)C(=O)NS(=O)(=O)C7(CC7)C)OC(C)C)OC

IUPAC InChI

InChI=1S/C41H51N7O9S/c1-24(2)56-34-21-33(28-14-15-32(55-6)25(3)35(28)43-34)57-27-20-31-37(50)44-41(39(52)46-58(53,54)40(4)17-18-40)22-26(41)12-10-8-7-9-11-13-30(38(51)48(31)23-27)42-36(49)29-16-19-47(5)45-29/h7-8,11,13-16,19,21,24,26-27,30-31H,9-10,12,17-18,20,22-23H2,1-6H3,(H,42,49)(H,44,50)(H,46,52)/b8-7+,13-11+/t26-,27-,30+,31+,41-/m1/s1

IUPAC InChI key

ZHIQOLBHZJFLCW-QVARATBXSA-N
1BV

wwPDB Information

Atom count

109 (58 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-28

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned



1BV : Atoms of Molecule

Total Number of Atoms: 109
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -7.952 -2.728 2.792
2 C10 C C10 R N N 0 -4.664 -0.697 -1.953
3 C11 C C11 N N N 0 -5.636 -0.803 -3.127
4 C12 C C12 R N N 0 -5.289 0.568 -2.545
5 C13 C C13 N N N 0 -6.353 1.293 -1.722
6 C14 C C14 N N N 0 -6.327 2.787 -2.055
7 C16 C C16 N N N 0 -2.408 -0.865 -1.14
8 C18 C C18 S N N 0 -0.937 -0.623 -1.328
9 C19 C C19 N N N 0 -0.118 -1.855 -0.923
10 C2 C C2 N N N 0 -7.555 -1.291 2.449
11 C20 C C20 R N N 0 1.097 -1.292 -0.161
12 C21 C C21 N N N 0 0.822 0.207 0.052
13 C23 C C23 N N N 0 -1.292 1.55 -0.179
14 C25 C C25 S N N 0 -0.787 2.753 0.566
15 C26 C C26 N N N 0 -1.651 3.934 0.181
16 C27 C C27 N N N 0 -2.939 3.885 0.416
17 C28 C C28 N N N 0 -3.859 4.97 -0.073
18 C29 C C29 N N N 0 -5.126 4.349 -0.609
19 C3 C C3 N N N 0 -7.282 -2.419 1.452
20 C30 C C30 N N N 0 -5.062 3.409 -1.52
21 C32 C C32 N N N 0 1.415 3.677 1.049
22 C34 C C34 N Y N 0 2.82 3.943 0.678
23 C37 C C37 N Y N 0 4.916 4.623 0.718
24 C38 C C38 N Y N 0 3.783 4.625 1.459
25 C39 C C39 N N N 0 5.593 3.768 -1.527
26 C40 C C40 N N N 0 -8.153 -2.477 0.196
27 C42 C C42 N Y N 0 3.46 -1.51 -0.259
28 C43 C C43 N Y N 0 3.503 -1.277 1.091
29 C44 C C44 N Y N 0 4.725 -1.326 1.766
30 C46 C C46 N Y N 0 5.876 -1.828 -0.181
31 C47 C C47 N Y N 0 4.673 -1.801 -0.926
32 C48 C C48 N Y N 0 4.7 -2.054 -2.305
33 C49 C C49 N Y N 0 5.883 -2.331 -2.92
34 C50 C C50 N Y N 0 7.075 -2.367 -2.193
35 C51 C C51 N Y N 0 7.083 -2.11 -0.84
36 C53 C C53 N N N 0 6.026 -1.155 3.745
37 C54 C C54 N N N 0 6.674 0.23 3.726
38 C55 C C55 N N N 0 5.844 -1.613 5.193
39 C57 C C57 N N N 0 8.171 -2.89 -4.236
40 C58 C C58 N N N 0 8.377 -2.15 -0.068
41 C8 C C8 N N N 0 -5.129 -1.144 -0.597
42 H1 H H1 N N N 0 -7.359 -3.249 3.543
43 H10 H H10 N N N 0 -6.148 1.154 -0.66
44 H11 H H11 N N N 0 -6.365 2.918 -3.136
45 H12 H H12 N N N 0 -7.189 3.275 -1.601
46 H13 H H13 N N N 0 -2.886 -1.029 -3.126
47 H14 H H14 N N N 0 -0.729 -0.361 -2.365
48 H15 H H15 N N N 0 -0.706 -2.503 -0.273
49 H16 H H16 N N N 0 0.208 -2.401 -1.808
50 H17 H H17 N N N 0 1.2 -1.794 0.801
51 H18 H H18 N N N 0 0.877 0.446 1.114
52 H19 H H19 N N N 0 1.552 0.799 -0.5
53 H2 H H2 N N N 0 -9.014 -2.974 2.779
54 H20 H H20 N N N 0 -0.858 2.578 1.64
55 H21 H H21 N N N 0 -1.206 4.801 -0.275
56 H22 H H22 N N N 0 -3.349 3.028 0.935
57 H23 H H23 N N N 0 -4.103 5.639 0.753
58 H24 H H24 N N N 0 -3.367 5.535 -0.865
59 H25 H H25 N N N 0 -6.085 4.679 -0.24
60 H26 H H26 N N N 0 -4.101 3.083 -1.89
61 H27 H H27 N N N 0 0.946 2.716 -0.659
62 H28 H H28 N N N 0 5.865 5.056 0.998
63 H29 H H29 N N N 0 3.643 5.055 2.44
64 H3 H H3 N N N 0 -8.355 -0.591 2.211
65 H30 H H30 N N N 0 5.549 4.607 -2.222
66 H31 H H31 N N N 0 6.599 3.688 -1.117
67 H32 H H32 N N N 0 5.341 2.847 -2.053
68 H33 H H33 N N N 0 -8.967 -1.757 0.284
69 H34 H H34 N N N 0 -7.548 -2.236 -0.678
70 H35 H H35 N N N 0 -8.566 -3.48 0.086
71 H36 H H36 N N N 0 2.595 -1.056 1.632
72 H37 H H37 N N N 0 3.785 -2.03 -2.877
73 H38 H H38 N N N 0 5.899 -2.526 -3.982
74 H39 H H39 N N N 0 6.666 -1.863 3.217
75 H4 H H4 N N N 0 -6.7 -0.867 2.976
76 H40 H H40 N N N 0 7.646 0.184 4.216
77 H41 H H41 N N N 0 6.804 0.557 2.694
78 H42 H H42 N N N 0 6.035 0.938 4.253
79 H43 H H43 N N N 0 5.382 -2.6 5.207
80 H44 H H44 N N N 0 6.816 -1.66 5.684
81 H45 H H45 N N N 0 5.205 -0.905 5.721
82 H46 H H46 N N N 0 7.523 -3.746 -4.424
83 H47 H H47 N N N 0 7.766 -2.011 -4.738
84 H48 H H48 N N N 0 9.17 -3.1 -4.619
85 H49 H H49 N N N 0 8.551 -3.163 0.296
86 H5 H H5 N N N 0 -4.966 -3.117 -0.98
87 H50 H H50 N N N 0 9.198 -1.851 -0.719
88 H51 H H51 N N N 0 8.316 -1.466 0.779
89 H6 H H6 N N N 0 -5.221 -1.055 -4.103
90 H7 H H7 N N N 0 -6.63 -1.199 -2.922
91 H8 H H8 N N N 0 -4.636 1.215 -3.139
92 H9 H H9 N N N 0 -7.336 0.886 -1.959
93 N15 N N15 N N N 0 -3.226 -0.891 -2.228
94 N22 N N22 N N N 0 -0.526 0.484 -0.451
95 N31 N N31 N N N 0 0.606 3.017 0.198
96 N35 N N35 N Y N 0 3.413 3.595 -0.447
97 N36 N N36 N Y N 0 4.637 3.985 -0.438
98 N45 N N45 N Y N 0 5.851 -1.592 1.138
99 N7 N N7 N N N 0 -5.168 -2.458 -0.298
100 O17 O O17 N N N 0 -2.863 -1.037 -0.029
101 O24 O O24 N N N 0 -2.445 1.544 -0.553
102 O33 O O33 N N N 0 0.989 4.055 2.124
103 O41 O O41 N N N 0 2.285 -1.468 -0.935
104 O5 O O5 N N N 0 -4.698 -2.192 2.075
105 O52 O O52 N N N 0 4.752 -1.094 3.101
106 O56 O O56 N N N 0 8.242 -2.646 -2.83
107 O6 O O6 N N N 0 -5.476 -4.364 1.183
108 O9 O O9 N N N 0 -5.469 -0.324 0.229
109 S4 S S4 N N N 0 -5.56 -2.947 1.235



1BV : Chemical Bonds

Total Number of Bonds: 115
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 C29 C C sing 1.51 N N
2 C28 C27 C C sing 1.5 N N
3 C29 C30 C C doub 1.31 E N
4 C27 C26 C C doub 1.31 E N
5 C26 C25 C C sing 1.51 N N
6 C30 C14 C C sing 1.51 N N
7 C14 C13 C C sing 1.53 N N
8 C25 N31 C N sing 1.46 N N
9 C25 C23 C C sing 1.5 N N
10 C13 C12 C C sing 1.53 N N
11 N31 C32 N C sing 1.35 N N
12 C23 O24 C O doub 1.21 N N
13 C23 N22 C N sing 1.34 N N
14 C32 O33 C O doub 1.22 N N
15 C32 C34 C C sing 1.48 N N
16 C12 C10 C C sing 1.53 N N
17 C12 C11 C C sing 1.53 N N
18 O17 C16 O C doub 1.21 N N
19 C38 C34 C C sing 1.42 N Y
20 C38 C37 C C doub 1.35 N Y
21 O5 S4 O S doub 1.42 N N
22 C34 N35 C N doub 1.32 N Y
23 C21 N22 C N sing 1.47 N N
24 C21 C20 C C sing 1.54 N N
25 N22 C18 N C sing 1.47 N N
26 O9 C8 O C doub 1.21 N N
27 C37 N36 C N sing 1.35 N Y
28 C10 C8 C C sing 1.5 N N
29 C10 C11 C C sing 1.53 N N
30 C10 N15 C N sing 1.48 N N
31 C16 N15 C N sing 1.36 N N
32 C16 C18 C C sing 1.5 N N
33 C8 N7 C N sing 1.35 N N
34 N35 N36 N N sing 1.28 N Y
35 N36 C39 N C sing 1.47 N N
36 C40 C3 C C sing 1.53 N N
37 C18 C19 C C sing 1.53 N N
38 N7 S4 N S sing 1.66 N N
39 S4 C3 S C sing 1.81 N N
40 S4 O6 S O doub 1.42 N N
41 C20 C19 C C sing 1.54 N N
42 C20 O41 C O sing 1.43 N N
43 C3 C1 C C sing 1.53 N N
44 C3 C2 C C sing 1.53 N N
45 O41 C42 O C sing 1.36 N N
46 C1 C2 C C sing 1.53 N N
47 C42 C43 C C doub 1.37 N Y
48 C42 C47 C C sing 1.41 N Y
49 C48 C47 C C doub 1.4 N Y
50 C48 C49 C C sing 1.36 N Y
51 C43 C44 C C sing 1.4 N Y
52 C47 C46 C C sing 1.42 N Y
53 C49 C50 C C doub 1.4 N Y
54 C46 N45 C N sing 1.34 N Y
55 C46 C51 C C doub 1.4 N Y
56 C44 N45 C N doub 1.32 N Y
57 C44 O52 C O sing 1.36 N N
58 C50 C51 C C sing 1.38 N Y
59 C50 O56 C O sing 1.36 N N
60 C57 O56 C O sing 1.43 N N
61 C51 C58 C C sing 1.51 N N
62 O52 C53 O C sing 1.43 N N
63 C55 C53 C C sing 1.53 N N
64 C53 C54 C C sing 1.53 N N
65 C1 H1 C H sing 1.09 N N
66 C1 H2 C H sing 1.09 N N
67 C2 H3 C H sing 1.09 N N
68 C2 H4 C H sing 1.09 N N
69 N7 H5 N H sing 0.97 N N
70 C11 H6 C H sing 1.09 N N
71 C11 H7 C H sing 1.09 N N
72 C12 H8 C H sing 1.09 N N
73 C13 H9 C H sing 1.09 N N
74 C13 H10 C H sing 1.09 N N
75 C14 H11 C H sing 1.09 N N
76 C14 H12 C H sing 1.09 N N
77 N15 H13 N H sing 0.97 N N
78 C18 H14 C H sing 1.09 N N
79 C19 H15 C H sing 1.09 N N
80 C19 H16 C H sing 1.09 N N
81 C20 H17 C H sing 1.09 N N
82 C21 H18 C H sing 1.09 N N
83 C21 H19 C H sing 1.09 N N
84 C25 H20 C H sing 1.09 N N
85 C26 H21 C H sing 1.08 N N
86 C27 H22 C H sing 1.08 N N
87 C28 H23 C H sing 1.09 N N
88 C28 H24 C H sing 1.09 N N
89 C29 H25 C H sing 1.08 N N
90 C30 H26 C H sing 1.08 N N
91 N31 H27 N H sing 0.97 N N
92 C37 H28 C H sing 1.08 N N
93 C38 H29 C H sing 1.08 N N
94 C39 H30 C H sing 1.09 N N
95 C39 H31 C H sing 1.09 N N
96 C39 H32 C H sing 1.09 N N
97 C40 H33 C H sing 1.09 N N
98 C40 H34 C H sing 1.09 N N
99 C40 H35 C H sing 1.09 N N
100 C43 H36 C H sing 1.08 N N
101 C48 H37 C H sing 1.08 N N
102 C49 H38 C H sing 1.08 N N
103 C53 H39 C H sing 1.09 N N
104 C54 H40 C H sing 1.09 N N
105 C54 H41 C H sing 1.09 N N
106 C54 H42 C H sing 1.09 N N
107 C55 H43 C H sing 1.09 N N
108 C55 H44 C H sing 1.09 N N
109 C55 H45 C H sing 1.09 N N
110 C57 H46 C H sing 1.09 N N
111 C57 H47 C H sing 1.09 N N
112 C57 H48 C H sing 1.09 N N
113 C58 H49 C H sing 1.09 N N
114 C58 H50 C H sing 1.09 N N
115 C58 H51 C H sing 1.09 N N



1BV : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1BV 4i31 Open in New Window Bound ligand 2 1
1BV 4i32 Open in New Window Bound ligand 2 1
1BV 4i33 Open in New Window Bound ligand 2 1