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Summary Geometry Related PDB entries

VRX

Summary

Name:	(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID
Formula:	C18 H15 F N2 O4 S
Formal charge:	0
Formula weight:	374.386 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(2S)-({(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}amino)(4-fluorophenyl)ethanoic acid
OpenEye OEToolkits	1.5.0	(2S)-2-[[(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]amino]-2-(4-fluorophenyl)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(NC1=NC(=O)C(\S1)=C\c2oc(cc2)CC)c3ccc(F)cc3
SMILES_CANONICAL	CACTVS	3.341	CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)c3ccc(F)cc3
SMILES	CACTVS	3.341	CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1
InChIKey	InChI	1.03	RNEACARJKXYVND-MZLJFPOFSA-N

221716

PDB entries from 2024-06-26

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