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Summary Geometry Related PDB entries

HRH

Summary

Name:	(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
Formula:	C21 H18 Cl2 F N3 O
Formal charge:	0
Formula weight:	418.292 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKey	InChI	1.03	YQYGNXBWYDOKTG-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1n[nH]c2C(=O)N([C@@H](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
SMILES	CACTVS	3.385	CC(C)c1n[nH]c2C(=O)N([CH](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1[C@H]2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1C2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl

222415

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