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Summary Geometry Related PDB entries

3OT

Summary

Name:	2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
Formula:	C29 H31 N3 O3
Formal charge:	0
Formula weight:	469.575 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
OpenEye OEToolkits	1.9.2	2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
InChI	InChI	1.03	InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
InChIKey	InChI	1.03	ZSTNBLSPAMZIQD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
SMILES	CACTVS	3.385	COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
SMILES	OpenEye OEToolkits	1.9.2	COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5

223532

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