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BioLiP

PDB CCD ID: A1BLX
Number of entries in BioLiP: 8
Chemical formula: C23 H21 F N2 O6
InChI: InChI=1S/C23H21FN2O6/c1-2-32-20-10-14(8-18(23(20)29)26(30)31)16-11-21(28)25-17-7-13(9-19(27)22(16)17)12-3-5-15(24)6-4-12/h3-6,8,10,13,16,29H,2,7,9,11H2,1H3,(H,25,28)/t13-,16+/m1/s1
InChIKey: ZIQMAORRANWURA-CJNGLKHVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc(cc(c1O)[N](=O)=O)[CH]2CC(=O)NC3=C2C(=O)C[CH](C3)c4ccc(F)cc4
OpenEye OEToolkits 3.1.0.0CCOc1cc(cc(c1O)N(=O)=O)C2CC(=O)NC3=C2C(=O)CC(C3)c4ccc(cc4)F
ACDLabs 14.52O=N(=O)c1cc(cc(OCC)c1O)C1CC(=O)NC=2CC(CC(=O)C1=2)c1ccc(F)cc1
OpenEye OEToolkits 3.1.0.0CCOc1cc(cc(c1O)N(=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(cc4)F
CACTVS 3.385CCOc1cc(cc(c1O)[N](=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](C3)c4ccc(F)cc4
Name:(4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
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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