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Summary Geometry Related PDB entries

S5F

Summary

Name:	6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
Formula:	C14 H17 Cl N6 O
Formal charge:	0
Formula weight:	320.777 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-chloro-4-{(8S)-8-[(4H-1,2,4-triazol-4-yl)methyl]-6-azaspiro[3.4]octan-6-yl}pyrimidin-2(1H)-one
OpenEye OEToolkits	2.0.7	6-chloranyl-4-[(8~{S})-8-(1,2,4-triazol-4-ylmethyl)-6-azaspiro[3.4]octan-6-yl]-1~{H}-pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC1=CC(=NC(=O)N1)N1CC(Cn2cnnc2)C2(CCC2)C1
InChI	InChI	1.06	InChI=1S/C14H17ClN6O/c15-11-4-12(19-13(22)18-11)21-6-10(5-20-8-16-17-9-20)14(7-21)2-1-3-14/h4,8-10H,1-3,5-7H2,(H,18,19,22)/t10-/m0/s1
InChIKey	InChI	1.06	OWOXMTWYTINFNT-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	ClC1=CC(=NC(=O)N1)N2C[C@H](Cn3cnnc3)C4(CCC4)C2
SMILES	CACTVS	3.385	ClC1=CC(=NC(=O)N1)N2C[CH](Cn3cnnc3)C4(CCC4)C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1nncn1C[C@H]2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1nncn1CC2CN(CC23CCC3)C4=NC(=O)NC(=C4)Cl

222415

数据于2024-07-10公开中

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