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Summary Geometry Related PDB entries

O2N

Summary

Name:	5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
Formula:	C35 H34 N2 O7
Formal charge:	0
Formula weight:	594.654 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits	1.9.2	5-[[[2-[bis(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(c1ccc(OC)cc1)c2ccc(OC)cc2)c3ccccc3CN(C/C=C)Cc4ccc5OCOc5c4C(=O)O
InChI	InChI	1.03	InChI=1S/C35H34N2O7/c1-4-19-37(21-26-13-18-30-33(44-22-43-30)31(26)35(39)40)20-25-7-5-6-8-29(25)34(38)36-32(23-9-14-27(41-2)15-10-23)24-11-16-28(42-3)17-12-24/h4-18,32H,1,19-22H2,2-3H3,(H,36,38)(H,39,40)
InChIKey	InChI	1.03	BHZUDEPAXPIUNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
SMILES	CACTVS	3.385	COc1ccc(cc1)C(NC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)c5ccc(OC)cc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)C(c2ccc(cc2)OC)NC(=O)c3ccccc3CN(CC=C)Cc4ccc5c(c4C(=O)O)OCO5

223532

PDB entries from 2024-08-07

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