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Summary Geometry Related PDB entries

YQC

Summary

Name:	(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
Formula:	C24 H22 Cl N7 O
Formal charge:	0
Formula weight:	459.931 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8S)-2-({[(5P)-2-chloro-5-(1-methyl-1H-pyrazol-3-yl)phenyl]methyl}amino)-5-(2-phenylethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits	2.0.7	2-[[2-chloranyl-5-(1-methylpyrazol-3-yl)phenyl]methylamino]-5-(2-phenylethyl)-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1ccc(n1)c1cc(CNc2nc3NC(=CC(=O)n3n2)CCc2ccccc2)c(Cl)cc1
InChI	InChI	1.06	InChI=1S/C24H22ClN7O/c1-31-12-11-21(29-31)17-8-10-20(25)18(13-17)15-26-23-28-24-27-19(14-22(33)32(24)30-23)9-7-16-5-3-2-4-6-16/h2-6,8,10-14H,7,9,15H2,1H3,(H2,26,27,28,30)
InChIKey	InChI	1.06	RKWQTJRTEKUTHG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2
SMILES	CACTVS	3.385	Cn1ccc(n1)c2ccc(Cl)c(CNc3nn4C(=O)C=C(CCc5ccccc5)Nc4n3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)CCc5ccccc5)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1ccc(n1)c2ccc(c(c2)CNc3nc4n(n3)C(=O)C=C(N4)CCc5ccccc5)Cl

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PDB entries from 2024-09-11

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