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Summary Geometry Related PDB entries

A1BM0

Summary

Name:	N-[(8R)-2-chloro-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]urea
Formula:	C17 H15 Cl2 N9 O
Formal charge:	0
Formula weight:	432.267 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(8R)-2-chloro-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-N'-[5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl]urea
OpenEye OEToolkits	3.1.0.0	1-(2-chloranyl-7-propan-2-yl-pyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloranyl-6-(1,2,3-triazol-2-yl)pyridin-3-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc1cnc(c(Cl)c1)n1nccn1
InChI	InChI	1.06	InChI=1S/C17H15Cl2N9O/c1-9(2)15-12(8-20-14-6-13(19)26-27(14)15)25-17(29)24-10-5-11(18)16(21-7-10)28-22-3-4-23-28/h3-9H,1-2H3,(H2,24,25,29)
InChIKey	InChI	1.06	GSQOTVHUYJQPDR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3
SMILES	CACTVS	3.385	CC(C)c1n2nc(Cl)cc2ncc1NC(=O)Nc3cnc(n4nccn4)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1c(cnc2n1nc(c2)Cl)NC(=O)Nc3cc(c(nc3)n4nccn4)Cl

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PDB entries from 2026-04-08

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