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Summary Geometry Related PDB entries

KVF

Summary

Name:	(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
Formula:	C15 H16 Cl N3 O
Formal charge:	0
Formula weight:	289.76 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-(3-chlorophenyl)-~{N}-(5-methylpyridazin-4-yl)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cnncc1NC(=O)C(CC)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C15H16ClN3O/c1-3-13(11-5-4-6-12(16)7-11)15(20)19-14-9-18-17-8-10(14)2/h4-9,13H,3H2,1-2H3,(H,17,19,20)/t13-/m0/s1
InChIKey	InChI	1.06	AATSBPIJUYIMKX-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
SMILES	CACTVS	3.385	CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C
SMILES	OpenEye OEToolkits	2.0.7	CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C

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