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Summary Geometry Related PDB entries

A1AE8

Summary

Name:	(6S,8R)-N-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
Formula:	C28 H21 F2 N5 O2
Formal charge:	0
Formula weight:	497.495 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6S,8R)-N-(3-cyanophenyl)-5-{4-[difluoro(phenyl)methyl]phenyl}-6-methyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide
OpenEye OEToolkits	2.0.7	(6~{S})-5-[4-[bis(fluoranyl)-phenyl-methyl]phenyl]-~{N}-(3-cyanophenyl)-6-methyl-4-oxidanylidene-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(c1ccccc1)c1ccc(cc1)N1C(C)Cn2ncc(c2C1=O)C(=O)Nc1cc(C#N)ccc1
InChI	InChI	1.06	InChI=1S/C28H21F2N5O2/c1-18-17-34-25(24(16-32-34)26(36)33-22-9-5-6-19(14-22)15-31)27(37)35(18)23-12-10-21(11-13-23)28(29,30)20-7-3-2-4-8-20/h2-14,16,18H,17H2,1H3,(H,33,36)/t18-/m0/s1
InChIKey	InChI	1.06	XXXBMVUCPXBZMT-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc4)C(F)(F)c5ccccc5
SMILES	CACTVS	3.385	C[CH]1Cn2ncc(C(=O)Nc3cccc(c3)C#N)c2C(=O)N1c4ccc(cc4)C(F)(F)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1Cn2c(c(cn2)C(=O)Nc3cccc(c3)C#N)C(=O)N1c4ccc(cc4)C(c5ccccc5)(F)F

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PDB entries from 2026-01-14

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