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Summary Geometry Related PDB entries

1M0

Summary

Name:	1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
Formula:	C38 H32 N4 O
Formal charge:	0
Formula weight:	560.687 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
OpenEye OEToolkits	1.7.6	2-phenyl-1-[(2R)-1-[4-[1-(phenylmethyl)benzimidazol-2-yl]phenoxy]pent-4-en-2-yl]benzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c1ccccc1n(c2c6ccc(OCC(n4c5ccccc5nc4c3ccccc3)C\C=C)cc6)Cc7ccccc7
InChI	InChI	1.03	InChI=1S/C38H32N4O/c1-2-13-31(42-36-21-12-10-19-34(36)40-38(42)29-16-7-4-8-17-29)27-43-32-24-22-30(23-25-32)37-39-33-18-9-11-20-35(33)41(37)26-28-14-5-3-6-15-28/h2-12,14-25,31H,1,13,26-27H2/t31-/m1/s1
InChIKey	InChI	1.03	VETKHSOXOHNPCG-WJOKGBTCSA-N
SMILES_CANONICAL	CACTVS	3.370	C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
SMILES	CACTVS	3.370	C=CC[CH](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
SMILES	OpenEye OEToolkits	1.7.6	C=CCC(COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7

227344

数据于2024-11-13公开中

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