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Summary Geometry Related PDB entries

QFN

Summary

Name:	(4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one
Formula:	C22 H21 Cl N4 O2
Formal charge:	0
Formula weight:	408.881 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(4~{R})-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxidanylidene-pyridin-3-yl)-3-methyl-4~{H}-pyrrolo[3,4-c]pyrazol-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m1/s1
InChIKey	InChI	1.03	PXGREUPWZAUELV-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(C=C(C)C1=O)N2[C@H](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O
SMILES	CACTVS	3.385	CN1C=C(C=C(C)C1=O)N2[CH](c3ccc(Cl)cc3)c4c(C)nn(C5CC5)c4C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2c(n(n1)C3CC3)C(=O)N([C@@H]2c4ccc(cc4)Cl)C5=CN(C(=O)C(=C5)C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2c(n(n1)C3CC3)C(=O)N(C2c4ccc(cc4)Cl)C5=CN(C(=O)C(=C5)C)C

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