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Summary Geometry Related PDB entries

W8S

Summary

Name:	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone
Formula:	C26 H24 N4 O4
Formal charge:	0
Formula weight:	456.493 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(=O)N4Cc5c(C4)cccc5)O
InChI	InChI	1.03	InChI=1S/C26H24N4O4/c1-29-24(13-21(28-29)16-8-5-9-20(10-16)34-2)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-6-3-4-7-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
InChIKey	InChI	1.03	ZXMXRXCCHDGDFA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2cc(Nc3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2
SMILES	CACTVS	3.385	COc1cccc(c1)c2cc(Nc3cc(O)cc(O)c3C(=O)N4Cc5ccccc5C4)n(C)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)N4Cc5ccccc5C4)O)O

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