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Summary Geometry Related PDB entries

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Summary

Name:	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
Formula:	C17 H17 Cl3 N4 O2 S2
Formal charge:	0
Formula weight:	479.831 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
OpenEye OEToolkits	1.7.6	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NN1CCN(C)CC1)CN2C(=O)C(\SC2=S)=C\c3c(Cl)ccc(Cl)c3Cl
InChI	InChI	1.03	InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-
InChIKey	InChI	1.03	GTHJLNHVDYJCCB-JYRVWZFOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)ccc(Cl)c3Cl)C2=O
SMILES	CACTVS	3.385	CN1CCN(CC1)NC(=O)CN2C(=S)SC(=Cc3c(Cl)ccc(Cl)c3Cl)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/c3c(ccc(c3Cl)Cl)Cl)/SC2=S
SMILES	OpenEye OEToolkits	1.7.6	CN1CCN(CC1)NC(=O)CN2C(=O)C(=Cc3c(ccc(c3Cl)Cl)Cl)SC2=S

221716

PDB entries from 2024-06-26

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