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Summary Geometry Related PDB entries

A1BYY

Summary

Name:	4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile
Formula:	C22 H16 Cl N7 O2 S
Formal charge:	0
Formula weight:	477.926 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-({5-amino-1-[6-(2-cyanoethyl)naphthalene-1-sulfonyl]-1H-1,2,4-triazol-3-yl}amino)-2-chlorobenzonitrile
OpenEye OEToolkits	3.1.0.0	4-[[5-azanyl-1-[6-(2-cyanoethyl)naphthalen-1-yl]sulfonyl-1,2,4-triazol-3-yl]amino]-2-chloranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(c1cccc2cc(CCC#N)ccc21)n1nc(Nc2ccc(C#N)c(Cl)c2)nc1N
InChI	InChI	1.06	InChI=1S/C22H16ClN7O2S/c23-19-12-17(8-7-16(19)13-25)27-22-28-21(26)30(29-22)33(31,32)20-5-1-4-15-11-14(3-2-10-24)6-9-18(15)20/h1,4-9,11-12H,2-3H2,(H3,26,27,28,29)
InChIKey	InChI	1.06	YLHDIFMTTOCZFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34
SMILES	CACTVS	3.385	Nc1nc(Nc2ccc(C#N)c(Cl)c2)nn1[S](=O)(=O)c3cccc4cc(CCC#N)ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2cc(ccc2c(c1)S(=O)(=O)n3c(nc(n3)Nc4ccc(c(c4)Cl)C#N)N)CCC#N

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PDB entries from 2026-01-14

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