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Summary Geometry Related PDB entries

MFM

Summary

Name:	(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
Formula:	C17 H12 Cl N O4 S2
Formal charge:	0
Formula weight:	393.864 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
OpenEye OEToolkits	1.7.2	3-[(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
InChI	InChI	1.03	InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
InChIKey	InChI	1.03	YZLFZFALAZYTCI-NTEUORMPSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)CCN1C(=S)SC(=C/c2oc(cc2)c3ccc(Cl)cc3)/C1=O
SMILES	CACTVS	3.370	OC(=O)CCN1C(=S)SC(=Cc2oc(cc2)c3ccc(Cl)cc3)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(ccc1c2ccc(o2)/C=C/3\C(=O)N(C(=S)S3)CCC(=O)O)Cl
SMILES	OpenEye OEToolkits	1.7.2	c1cc(ccc1c2ccc(o2)C=C3C(=O)N(C(=S)S3)CCC(=O)O)Cl

221716

PDB entries from 2024-06-26

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