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BioLiP

PDB CCD ID: VRX
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)O
OpenEye OEToolkits 1.5.0CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O
CACTVS 3.341CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)c3ccc(F)cc3
ACDLabs 10.04O=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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