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BioLiP

PDB CCD ID: 8KQ
Number of entries in BioLiP: 2
Chemical formula: C20 H17 F3 N2 O2
InChI: InChI=1S/C20H17F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-5,7,9,12,24-25H,6,8,10H2,(H,26,27)/t12-/m1/s1
InChIKey: XHQVLQUSWZJCCC-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)CCC(C3)Nc4ccc(cc4C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1cc(ccc1N[CH]2CCc3[nH]c4ccccc4c3C2)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(NC2Cc3c4ccccc4[NH]c3CC2)c(c1)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c3c([nH]2)CC[C@H](C3)Nc4ccc(cc4C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1cc(ccc1N[C@@H]2CCc3[nH]c4ccccc4c3C2)C(F)(F)F
Name:2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
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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