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Summary Geometry Related PDB entries

VXP

Summary

Name:	4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C15 H11 Cl N2 O3
Formal charge:	0
Formula weight:	302.712 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	4-[(3-chloranyl-5-oxidanyl-phenyl)methylamino]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl
InChI	InChI	1.03	InChI=1S/C15H11ClN2O3/c16-9-4-8(5-10(19)6-9)7-17-12-3-1-2-11-13(12)15(21)18-14(11)20/h1-6,17,19H,7H2,(H,18,20,21)
InChIKey	InChI	1.03	FVZAQJMHARITOQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1
SMILES	CACTVS	3.385	Oc1cc(Cl)cc(CNc2cccc3C(=O)NC(=O)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCc3cc(cc(c3)Cl)O)C(=O)NC2=O

225399

数据于2024-09-25公开中

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