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Summary Geometry Related PDB entries

CT7

Summary

Name:	(5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE
Formula:	C13 H11 Cl N4 O2 S
Formal charge:	0
Formula weight:	322.77 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-chloro-N-[4-(methylsulfonyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits	1.5.0	5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[5,1-b]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(cc1)Nc3cc(Cl)nc2ccnn23)C
SMILES_CANONICAL	CACTVS	3.341	C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
SMILES	CACTVS	3.341	C[S](=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl
SMILES	OpenEye OEToolkits	1.5.0	CS(=O)(=O)c1ccc(cc1)Nc2cc(nc3n2ncc3)Cl
InChI	InChI	1.03	InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
InChIKey	InChI	1.03	LVNXHNRYPADEAD-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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