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Summary Geometry Related PDB entries

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Summary

Name:	(3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile
Formula:	C24 H25 N5 O2
Formal charge:	0
Formula weight:	415.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile
OpenEye OEToolkits	2.0.7	(3~{R})-1-[[5-(4-cyclohexylphenyl)-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]pyrrolidine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#CC1CCN(C1)C(=O)c1cnn2C(=O)C=C(Nc12)c1ccc(cc1)C1CCCCC1
InChI	InChI	1.03	InChI=1S/C24H25N5O2/c25-13-16-10-11-28(15-16)24(31)20-14-26-29-22(30)12-21(27-23(20)29)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h6-9,12,14,16-17,27H,1-5,10-11,15H2/t16-/m0/s1
InChIKey	InChI	1.03	DGPFXAYXGFCGMH-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1C=C(Nc2n1ncc2C(=O)N3CC[C@H](C3)C#N)c4ccc(cc4)C5CCCCC5
SMILES	CACTVS	3.385	O=C1C=C(Nc2n1ncc2C(=O)N3CC[CH](C3)C#N)c4ccc(cc4)C5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CC[C@H](C5)C#N)N3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CCCCC2)C3=CC(=O)n4c(c(cn4)C(=O)N5CCC(C5)C#N)N3

222415

数据于2024-07-10公开中

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