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Summary Geometry Related PDB entries

3A8

Summary

Name:	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Formula:	C17 H13 N3 O2
Formal charge:	0
Formula weight:	291.304 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
OpenEye OEToolkits	1.9.2	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4
InChI	InChI	1.03	InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1
InChIKey	InChI	1.03	RPZICXOAOIBXJT-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23
SMILES	CACTVS	3.385	Oc1ccc(cc1)[CH]2NC(=O)c3[nH]nc(c4ccccc4)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c4ccc(cc4)O
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4)O

223790

數據於2024-08-14公開中

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