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BioLiP

PDB CCD ID: LVH
Number of entries in BioLiP: 2
Chemical formula: C26 H27 F3 N2 O2
InChI: InChI=1S/C26H27F3N2O2/c1-15-11-18-17-7-5-6-8-21(17)30-24(18)26(4,31(15)14-25(2,3)29)23-19(27)12-16(13-20(23)28)9-10-22(32)33/h5-10,12-13,15,30H,11,14H2,1-4H3,(H,32,33)/b10-9+/t15-,26-/m1/s1
InChIKey: QGICMPFWBJJTDL-OEFSXXAWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1Cc2c3ccccc3[nH]c2[C@@](N1CC(C)(C)F)(C)c4c(cc(cc4F)/C=C/C(=O)O)F
CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c4c(F)cc(/C=C/C(O)=O)cc4F
OpenEye OEToolkits 2.0.7CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)(C)c4c(cc(cc4F)C=CC(=O)O)F
CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[C](C)(N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F
Name:(~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
ChEMBL: CHEMBL4447306
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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