BioLiP

PDB

BioLiP

PDB CCD ID:

VRX

Number of entries in BioLiP:

Chemical formula:

C18 H15 F N2 O4 S

InChI:

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:

RNEACARJKXYVND-MZLJFPOFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0	CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)O
OpenEye OEToolkits 1.5.0	CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O
CACTVS 3.341	CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)c3ccc(F)cc3
ACDLabs 10.04	O=C(O)C(NC1=NC(=O)C(\S1)=C\c2oc(cc2)CC)c3ccc(F)cc3

Name:

(2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID

ChEMBL:

CHEMBL221245

DrugBank:

DB08706

ZINC:

ZINC000034947225

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).