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Summary Geometry Related PDB entries

W8Y

Summary

Name:	(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
Formula:	C24 H21 N5 O3
Formal charge:	0
Formula weight:	427.455 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
OpenEye OEToolkits	2.0.7	5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[2-[(2-methyl-5-phenyl-pyrazol-3-yl)amino]-4,6-bis(oxidanyl)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4ccccc4)nn5C)O)O
InChI	InChI	1.03	InChI=1S/C24H21N5O3/c1-28-22(12-18(27-28)15-6-3-2-4-7-15)26-19-10-17(30)11-21(31)23(19)24(32)29-13-16-8-5-9-25-20(16)14-29/h2-12,26,30-31H,13-14H2,1H3
InChIKey	InChI	1.03	BMYNNJVPFOZAKG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccccc5
SMILES	CACTVS	3.385	Cn1nc(cc1Nc2cc(O)cc(O)c2C(=O)N3Cc4cccnc4C3)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5C4)O)O

227344

건을2024-11-13부터공개중

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