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Summary Geometry Related PDB entries

N0I

Summary

Name:	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-N-methylmethanesulfonamide
Formula:	C18 H22 Cl N5 O3 S
Formal charge:	0
Formula weight:	423.917 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}phenyl)-N-methylmethanesulfonamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[2-[4-(6-chloranylpyridazin-3-yl)piperazin-1-yl]-2-oxidanylidene-ethyl]phenyl]-~{N}-methyl-methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(cc1)N(C)S(C)(=O)=O)N1CCN(CC1)c1ccc(Cl)nn1
InChI	InChI	1.03	InChI=1S/C18H22ClN5O3S/c1-22(28(2,26)27)15-5-3-14(4-6-15)13-18(25)24-11-9-23(10-12-24)17-8-7-16(19)20-21-17/h3-8H,9-13H2,1-2H3
InChIKey	InChI	1.03	VYZPOGQCRRFCMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN(c1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CN(c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)S(=O)(=O)C

222415

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