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Summary Geometry Related PDB entries

PX3

Summary

Name:	5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C28 H28 N2 O6
Formal charge:	0
Formula weight:	488.532 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits	1.9.2	5-[[[2-[(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(NCc1ccc(OC)cc1)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O
InChI	InChI	1.03	InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33)
InChIKey	InChI	1.03	WRLIFDLBMCTVHJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1
SMILES	CACTVS	3.385	COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4
SMILES	OpenEye OEToolkits	1.9.2	COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4

219515

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