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Summary Geometry Related PDB entries

W8V

Summary

Name:	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
Formula:	C26 H24 N4 O3
Formal charge:	0
Formula weight:	440.494 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
OpenEye OEToolkits	2.0.7	1,3-dihydroisoindol-2-yl-[2-[[2-methyl-5-(2-methylphenyl)pyrazol-3-yl]amino]-4,6-bis(oxidanyl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(O)cc(c(C(=O)N1Cc2c(C1)cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O
InChI	InChI	1.03	InChI=1S/C26H24N4O3/c1-16-7-3-6-10-20(16)21-13-24(29(2)28-21)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-8-4-5-9-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
InChIKey	InChI	1.03	XDFDFUJTCOCLHM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
SMILES	CACTVS	3.385	Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4ccccc4C3)c5ccccc5C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O

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