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Summary Geometry Related PDB entries

PKJ

Summary

Name:	N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
Formula:	C20 H16 N4 O3 S2
Formal charge:	0
Formula weight:	424.496 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide
OpenEye OEToolkits	1.9.2	N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2ccc1OCOc1c2)CSc3nnc4scc(n34)c5ccc(cc5)C
InChI	InChI	1.03	InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25)
InChIKey	InChI	1.03	XYXNYQAJSYUYNZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2csc3nnc(SCC(=O)Nc4ccc5OCOc5c4)n23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O)Nc4ccc5c(c4)OCO5
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)c2csc3n2c(nn3)SCC(=O)Nc4ccc5c(c4)OCO5

225158

PDB entries from 2024-09-18

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