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Summary Geometry Related PDB entries

4LC

Summary

Name:	3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
Formula:	C29 H25 N5 O3
Formal charge:	0
Formula weight:	491.541 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
OpenEye OEToolkits	1.9.2	3-[6-[(2S,3S)-3-(hydroxymethyl)-2-phenyl-morpholin-4-yl]carbonyl-1-methyl-benzimidazol-2-yl]-1H-indole-6-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(ccc1nc(n(C)c1c2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C6CO)=O
InChI	InChI	1.03	InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3/t26-,27-/m0/s1
InChIKey	InChI	1.03	BFUYKHPXWBXKQQ-SVBPBHIXSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6
SMILES	CACTVS	3.385	Cn1c2cc(ccc2nc1c3c[nH]c4cc(ccc34)C#N)C(=O)N5CCO[CH]([CH]5CO)c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCO[C@H]([C@@H]5CO)c6ccccc6
SMILES	OpenEye OEToolkits	1.9.2	Cn1c2cc(ccc2nc1c3c[nH]c4c3ccc(c4)C#N)C(=O)N5CCOC(C5CO)c6ccccc6

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PDB entries from 2024-10-09

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