Chemical Components in the PDB

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1C0 : Summary

Code

1C0

One-letter code

X

Molecule name

5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
OpenEye OEToolkits 1.7.6 5-cyclopropyl-6-[(7-fluoranyl-1-oxidanyl-3H-2,1-benzoxaborol-5-yl)methyl-methylsulfonyl-amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

Formula

C28 H25 B F2 N2 O6 S

Formal charge

0

Molecular weight

566.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
SMILES OpenEye OEToolkits 1.7.6 B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O
Canonical SMILES CACTVS 3.370 CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 1.7.6 B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O

IUPAC InChI

InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)

IUPAC InChI key

BYQYZNOLMVIJLY-UHFFFAOYSA-N
1C0

wwPDB Information

Atom count

65 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



1C0 : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 B18 B B18 N N N 0 -4.796 4.098 0.383
2 C01 C C01 N N N 0 6.061 -2.145 2.165
3 C03 C C03 N N N 0 4.392 -1.476 0.519
4 C05 C C05 N Y N 0 3.164 -0.766 0.146
5 C06 C C06 N Y N 0 3.054 0.538 -0.307
6 C08 C C08 N Y N 0 0.969 -0.239 -0.271
7 C09 C C09 N Y N 0 -0.403 -0.433 -0.354
8 C10 C C10 N Y N 0 -0.952 -1.655 -0.0010
9 C12 C C12 N N N 0 -3.198 -1.453 1.029
10 C13 C C13 N Y N 0 -3.538 0.011 0.912
11 C14 C C14 N Y N 0 -4.663 0.401 0.205
12 C15 C C15 N Y N 0 -4.98 1.738 0.093
13 C16 C C16 N N N 0 -6.109 2.46 -0.594
14 C20 C C20 N Y N 0 -4.163 2.695 0.696
15 C21 C C21 N Y N 0 -3.032 2.3 1.408
16 C23 C C23 N Y N 0 -2.728 0.953 1.516
17 C25 C C25 N N N 0 -3.165 -1.119 -2.6
18 C28 C C28 N Y N 0 -0.138 -2.695 0.439
19 C29 C C29 N Y N 0 1.225 -2.516 0.527
20 C30 C C30 N Y N 0 1.786 -1.293 0.168
21 C31 C C31 N N N 0 -0.749 -4.019 0.821
22 C32 C C32 N N N 0 -0.246 -5.266 0.09
23 C33 C C33 N N N 0 0.144 -5.025 1.55
24 C34 C C34 N Y N 0 4.179 1.472 -0.5
25 C35 C C35 N Y N 0 5.486 1.061 -0.225
26 C36 C C36 N Y N 0 6.534 1.939 -0.407
27 C37 C C37 N Y N 0 6.292 3.226 -0.862
28 C39 C C39 N Y N 0 4.997 3.639 -1.137
29 C40 C C40 N Y N 0 3.942 2.769 -0.964
30 F22 F F22 N N N 0 -2.24 3.225 1.992
31 F38 F F38 N N N 0 7.323 4.081 -1.039
32 H1 H H1 N N N 0 5.941 -3.209 1.961
33 H10 H H10 N N N 0 -7.06 2.132 -0.173
34 H11 H H11 N N N 0 -4.831 6.111 0.505
35 H12 H H12 N N N 0 -1.853 0.641 2.066
36 H13 H H13 N N N 0 -2.204 -0.614 -2.704
37 H14 H H14 N N N 0 -3.488 -1.488 -3.573
38 H15 H H15 N N N 0 -3.904 -0.418 -2.214
39 H16 H H16 N N N 0 1.856 -3.319 0.88
40 H17 H H17 N N N 0 -1.803 -3.988 1.097
41 H18 H H18 N N N 0 -0.97 -6.055 -0.114
42 H19 H H19 N N N 0 0.526 -5.129 -0.667
43 H2 H H2 N N N 0 6.896 -1.755 1.584
44 H20 H H20 N N N 0 1.173 -4.729 1.754
45 H21 H H21 N N N 0 -0.323 -5.656 2.306
46 H22 H H22 N N N 0 5.675 0.059 0.13
47 H23 H H23 N N N 0 7.544 1.623 -0.195
48 H24 H H24 N N N 0 4.815 4.643 -1.491
49 H25 H H25 N N N 0 2.934 3.09 -1.181
50 H3 H H3 N N N 0 6.256 -1.998 3.227
51 H4 H H4 N N N 0 4.339 -0.938 2.461
52 H5 H H5 N N N 0 -1.042 0.369 -0.694
53 H6 H H6 N N N 0 -4.115 -2.042 1.002
54 H7 H H7 N N N 0 -2.679 -1.631 1.971
55 H8 H H8 N N N 0 -5.292 -0.343 -0.261
56 H9 H H9 N N N 0 -6.087 2.238 -1.661
57 N02 N N02 N N N 0 4.834 -1.436 1.792
58 N11 N N11 N N N 0 -2.334 -1.845 -0.087
59 O04 O O04 N N N 0 5.013 -2.102 -0.321
60 O07 O O07 N Y N 0 1.762 0.819 -0.542
61 O17 O O17 N N N 0 -5.961 3.865 -0.396
62 O19 O O19 N N N 0 -4.298 5.361 0.8
63 O26 O O26 N N N 0 -2.003 -3.42 -1.912
64 O27 O O27 N N N 0 -4.272 -2.973 -1.033
65 S24 S S24 N N N 0 -2.994 -2.512 -1.451



1C0 : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N02 C01 N C sing 1.47 N N
2 N02 C03 N C sing 1.35 N N
3 O04 C03 O C doub 1.22 N N
4 C03 C05 C C sing 1.47 N N
5 O19 B18 O B sing 1.42 N N
6 F22 C21 F C sing 1.35 N N
7 C32 C33 C C sing 1.53 N N
8 C32 C31 C C sing 1.53 N N
9 C33 C31 C C sing 1.53 N N
10 C05 C30 C C sing 1.48 N Y
11 C05 C06 C C doub 1.38 N Y
12 C35 C36 C C doub 1.38 N Y
13 C35 C34 C C sing 1.4 N Y
14 C36 C37 C C sing 1.39 N Y
15 B18 C20 B C sing 1.57 N N
16 B18 O17 B O sing 1.42 N N
17 C29 C30 C C doub 1.39 N Y
18 C29 C28 C C sing 1.38 N Y
19 C21 C20 C C doub 1.39 N Y
20 C21 C23 C C sing 1.39 N Y
21 C30 C08 C C sing 1.4 N Y
22 C34 C06 C C sing 1.47 N N
23 C34 C40 C C doub 1.4 N Y
24 C37 F38 C F sing 1.35 N N
25 C37 C39 C C doub 1.39 N Y
26 C06 O07 C O sing 1.34 N Y
27 C31 C28 C C sing 1.51 N N
28 C20 C15 C C sing 1.4 N Y
29 O17 C16 O C sing 1.43 N N
30 C28 C10 C C doub 1.39 N Y
31 C23 C13 C C doub 1.38 N Y
32 C40 C39 C C sing 1.38 N Y
33 C08 O07 C O sing 1.35 N Y
34 C08 C09 C C doub 1.39 N Y
35 C15 C16 C C sing 1.51 N N
36 C15 C14 C C doub 1.38 N Y
37 C10 C09 C C sing 1.39 N Y
38 C10 N11 C N sing 1.4 N N
39 C13 C14 C C sing 1.38 N Y
40 C13 C12 C C sing 1.51 N N
41 C12 N11 C N sing 1.46 N N
42 N11 S24 N S sing 1.66 N N
43 O26 S24 O S doub 1.42 N N
44 S24 O27 S O doub 1.42 N N
45 S24 C25 S C sing 1.81 N N
46 C01 H1 C H sing 1.09 N N
47 C01 H2 C H sing 1.09 N N
48 C01 H3 C H sing 1.09 N N
49 N02 H4 N H sing 0.97 N N
50 C09 H5 C H sing 1.08 N N
51 C12 H6 C H sing 1.09 N N
52 C12 H7 C H sing 1.09 N N
53 C14 H8 C H sing 1.08 N N
54 C16 H9 C H sing 1.09 N N
55 C16 H10 C H sing 1.09 N N
56 O19 H11 O H sing 0.97 N N
57 C23 H12 C H sing 1.08 N N
58 C25 H13 C H sing 1.09 N N
59 C25 H14 C H sing 1.09 N N
60 C25 H15 C H sing 1.09 N N
61 C29 H16 C H sing 1.08 N N
62 C31 H17 C H sing 1.09 N N
63 C32 H18 C H sing 1.09 N N
64 C32 H19 C H sing 1.09 N N
65 C33 H20 C H sing 1.09 N N
66 C33 H21 C H sing 1.09 N N
67 C35 H22 C H sing 1.08 N N
68 C36 H23 C H sing 1.08 N N
69 C39 H24 C H sing 1.08 N N
70 C40 H25 C H sing 1.08 N N



1C0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1C0 4kbi Open in New Window Bound ligand 2 1