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BioLiP

PDB CCD ID: K4X
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F3 N3 O3 S
InChI: InChI=1S/C16H16F3N3O3S/c1-8-2-3-11-9(4-8)14(16(17,18)19)10(5-20)15(22-11)26-7-12(23)21-6-13(24)25/h8H,2-4,6-7H2,1H3,(H,21,23)(H,24,25)/t8-/m0/s1
InChIKey: WFZYCKQTMOLOHC-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
OpenEye OEToolkits 2.0.7CC1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1
CACTVS 3.385C[C@H]1CCc2nc(SCC(=O)NCC(O)=O)c(C#N)c(c2C1)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@H]1CCc2c(c(c(c(n2)SCC(=O)NCC(=O)O)C#N)C(F)(F)F)C1
Name:2-[2-[[(6~{S})-3-cyano-6-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]ethanoylamino]ethanoic acid
ZINC: ZINC000008382625
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).
  • 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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