Chemical Components in the PDB

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1BI : Summary

Code

1BI

One-letter code

X

Molecule name

3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
OpenEye OEToolkits 1.7.6 3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-N-(phenylsulfonyl)indole-6-carboxamide

Formula

C31 H33 N3 O6 S

Formal charge

0

Molecular weight

575.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2ccccc2)ccc3c(c5c4ccoc4)C6CCCCC6
SMILES CACTVS 3.370 O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6
Canonical SMILES CACTVS 3.370 O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6

IUPAC InChI

InChI=1S/C31H33N3O6S/c35-28(33-14-17-39-18-15-33)20-34-27-19-23(31(36)32-41(37,38)25-9-5-2-6-10-25)11-12-26(27)29(22-7-3-1-4-8-22)30(34)24-13-16-40-21-24/h2,5-6,9-13,16,19,21-22H,1,3-4,7-8,14-15,17-18,20H2,(H,32,36)

IUPAC InChI key

GQYVRIAVVLRHPU-UHFFFAOYSA-N
1BI

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-21

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned



1BI : Atoms of Molecule

Total Number of Atoms: 74
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 1.759 0.63 0.424
2 C2 C C2 N Y N 0 0.693 -0.197 0.07
3 C3 C C3 N Y N 0 -0.568 0.349 -0.107
4 C4 C C4 N Y N 0 -0.761 1.734 0.072
5 C5 C C5 N Y N 0 0.322 2.551 0.427
6 C6 C C6 N Y N 0 1.558 2.007 0.6
7 N7 N N7 N Y N 0 -1.791 -0.194 -0.449
8 C8 C C8 N Y N 0 -2.727 0.812 -0.485
9 C9 C C9 N Y N 0 -2.131 1.992 -0.174
10 C10 C C10 N N N 0 -2.807 3.336 -0.102
11 C11 C C11 N N N 0 -2.66 3.907 1.309
12 C12 C C12 N N N 0 -3.347 5.272 1.382
13 C13 C C13 N N N 0 -2.696 6.225 0.377
14 C14 C C14 N N N 0 -2.843 5.654 -1.035
15 C15 C C15 N N N 0 -2.156 4.289 -1.108
16 C16 C C16 N Y N 0 -4.158 0.638 -0.812
17 C17 C C17 N Y N 0 -4.727 -0.157 -1.908
18 C18 C C18 N Y N 0 -6.059 -0.021 -1.812
19 O19 O O19 N Y N 0 -6.344 0.776 -0.771
20 C20 C C20 N Y N 0 -5.222 1.176 -0.156
21 C21 C C21 N N N 0 3.102 0.053 0.62
22 O22 O O22 N N N 0 3.278 -1.142 0.473
23 N23 N N23 N N N 0 4.134 0.849 0.962
24 C24 C C24 N N N 0 -2.049 -1.609 -0.727
25 C25 C C25 N N N 0 -2.425 -2.312 0.552
26 O26 O O26 N N N 0 -2.473 -1.692 1.594
27 N27 N N27 N N N 0 -2.708 -3.629 0.539
28 C28 C C28 N N N 0 -3.078 -4.337 1.775
29 C29 C C29 N N N 0 -4.369 -5.122 1.515
30 O30 O O30 N N N 0 -4.202 -5.93 0.347
31 C31 C C31 N N N 0 -3.969 -5.184 -0.851
32 C32 C C32 N N N 0 -2.663 -4.401 -0.713
33 S36 S S36 N N N 0 5.642 0.201 1.182
34 O37 O O37 N N N 0 6.503 1.286 1.497
35 O38 O O38 N N N 0 5.474 -0.928 2.029
36 C39 C C39 N Y N 0 6.175 -0.422 -0.377
37 C40 C C40 N Y N 0 6.877 0.395 -1.244
38 C41 C C41 N Y N 0 7.295 -0.093 -2.468
39 C42 C C42 N Y N 0 7.011 -1.398 -2.825
40 C43 C C43 N Y N 0 6.308 -2.215 -1.959
41 C44 C C44 N Y N 0 5.896 -1.728 -0.732
42 H1 H H1 N N N 0 0.85 -1.256 -0.065
43 H2 H H2 N N N 0 0.176 3.612 0.564
44 H3 H H3 N N N 0 2.389 2.64 0.874
45 H4 H H4 N N N 0 -3.865 3.224 -0.341
46 H5 H H5 N N N 0 -3.124 3.229 2.026
47 H6 H H6 N N N 0 -1.602 4.019 1.548
48 H7 H H7 N N N 0 -4.405 5.16 1.144
49 H8 H H8 N N N 0 -3.242 5.679 2.388
50 H9 H H9 N N N 0 -3.185 7.197 0.428
51 H10 H H10 N N N 0 -1.638 6.337 0.615
52 H11 H H11 N N N 0 -3.901 5.542 -1.273
53 H12 H H12 N N N 0 -2.379 6.332 -1.751
54 H13 H H13 N N N 0 -1.098 4.401 -0.869
55 H14 H H14 N N N 0 -2.261 3.882 -2.114
56 H15 H H15 N N N 0 -4.184 -0.735 -2.641
57 H16 H H16 N N N 0 -6.785 -0.477 -2.469
58 H17 H H17 N N N 0 -5.171 1.818 0.711
59 H18 H H18 N N N 0 3.994 1.801 1.079
60 H19 H H19 N N N 0 -2.867 -1.696 -1.442
61 H20 H H20 N N N 0 -1.152 -2.067 -1.143
62 H21 H H21 N N N 0 -2.28 -5.025 2.057
63 H22 H H22 N N N 0 -3.241 -3.617 2.576
64 H23 H H23 N N N 0 -4.585 -5.761 2.371
65 H24 H H24 N N N 0 -5.194 -4.426 1.363
66 H25 H H25 N N N 0 -3.897 -5.866 -1.699
67 H26 H H26 N N N 0 -4.795 -4.491 -1.009
68 H27 H H27 N N N 0 -2.55 -3.724 -1.56
69 H28 H H28 N N N 0 -1.822 -5.094 -0.681
70 H29 H H29 N N N 0 7.099 1.414 -0.965
71 H30 H H30 N N N 0 7.843 0.545 -3.145
72 H31 H H31 N N N 0 7.337 -1.78 -3.782
73 H32 H H32 N N N 0 6.086 -3.234 -2.238
74 H33 H H33 N N N 0 5.347 -2.366 -0.055



1BI : Chemical Bonds

Total Number of Bonds: 79
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C43 C42 C C doub 1.3826258 N Y
2 C43 C44 C C sing 1.3829107 N Y
3 C42 C41 C C sing 1.3824363 N Y
4 C44 C39 C C doub 1.3818473 N Y
5 C41 C40 C C doub 1.3824052 N Y
6 C39 C40 C C sing 1.3827444 N Y
7 C39 S36 C S sing 1.761448 N N
8 C31 C32 C C sing 1.5289764 N N
9 C31 O30 C O sing 1.4303877 N N
10 C32 N27 C N sing 1.4715682 N N
11 O38 S36 O S doub 1.4213635 N N
12 O30 C29 O C sing 1.4300269 N N
13 S36 O37 S O doub 1.4204826 N N
14 S36 N23 S N sing 1.6560097 N N
15 N23 C21 N C sing 1.3474435 N N
16 O26 C25 O C doub 1.2134529 N N
17 N27 C25 N C sing 1.3471254 N N
18 N27 C28 N C sing 1.4716861 N N
19 C29 C28 C C sing 1.533136 N N
20 C25 C24 C C sing 1.507125 N N
21 O22 C21 O C doub 1.2168032 N N
22 C21 C1 C C sing 1.474786 N N
23 C1 C2 C C doub 1.394848 N Y
24 C1 C6 C C sing 1.4026781 N Y
25 C2 C3 C C sing 1.385484 N Y
26 C24 N7 C N sing 1.4649482 N N
27 C6 C5 C C doub 1.3614554 N Y
28 C3 N7 C N sing 1.381138 N Y
29 C3 C4 C C doub 1.4097925 N Y
30 N7 C8 N C sing 1.3745646 N Y
31 C5 C4 C C sing 1.402285 N Y
32 C4 C9 C C sing 1.41562 N Y
33 C17 C16 C C sing 1.4686736 N Y
34 C17 C18 C C doub 1.342362 N Y
35 C8 C9 C C doub 1.3580637 N Y
36 C8 C16 C C sing 1.478163 N N
37 C9 C10 C C sing 1.5061527 N N
38 C15 C10 C C sing 1.5310278 N N
39 C15 C14 C C sing 1.5298768 N N
40 C16 C20 C C doub 1.3608365 N Y
41 C18 O19 C O sing 1.3416836 N Y
42 C10 C11 C C sing 1.5292387 N N
43 C14 C13 C C sing 1.5301614 N N
44 C20 O19 C O sing 1.3405629 N Y
45 C11 C12 C C sing 1.5298768 N N
46 C13 C12 C C sing 1.5303708 N N
47 C2 H1 C H sing 1.0790528 N N
48 C5 H2 C H sing 1.0797249 N N
49 C6 H3 C H sing 1.0799657 N N
50 C10 H4 C H sing 1.0904261 N N
51 C11 H5 C H sing 1.0904444 N N
52 C11 H6 C H sing 1.0904261 N N
53 C12 H7 C H sing 1.0902073 N N
54 C12 H8 C H sing 1.0902798 N N
55 C13 H9 C H sing 1.0892686 N N
56 C13 H10 C H sing 1.0902073 N N
57 C14 H11 C H sing 1.0902073 N N
58 C14 H12 C H sing 1.0897871 N N
59 C15 H13 C H sing 1.0904261 N N
60 C15 H14 C H sing 1.0902798 N N
61 C17 H15 C H sing 1.0799176 N N
62 C18 H16 C H sing 1.0801208 N N
63 C20 H17 C H sing 1.080025 N N
64 N23 H18 N H sing 0.9693261 N N
65 C24 H19 C H sing 1.0899165 N N
66 C24 H20 C H sing 1.0896921 N N
67 C28 H21 C H sing 1.0907209 N N
68 C28 H22 C H sing 1.0892979 N N
69 C29 H23 C H sing 1.0898224 N N
70 C29 H24 C H sing 1.0900207 N N
71 C31 H25 C H sing 1.0906017 N N
72 C31 H26 C H sing 1.0897197 N N
73 C32 H27 C H sing 1.0901867 N N
74 C32 H28 C H sing 1.0902083 N N
75 C40 H29 C H sing 1.0795767 N N
76 C41 H30 C H sing 1.0796652 N N
77 C42 H31 C H sing 1.0807631 N N
78 C43 H32 C H sing 1.0795767 N N
79 C44 H33 C H sing 1.0801731 N N



1BI : Used in PDB Entries

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