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BioLiP

PDB CCD ID: LRQ
Number of entries in BioLiP: 2
Chemical formula: C27 H27 F3 N2 O2
InChI: InChI=1S/C27H27F3N2O2/c1-26(2,30)15-32-17-6-5-11-27(32,25-19(14-17)18-7-3-4-8-22(18)31-25)24-20(28)12-16(13-21(24)29)9-10-23(33)34/h3-4,7-10,12-13,17,31H,5-6,11,14-15H2,1-2H3,(H,33,34)/b10-9+/t17-,27-/m1/s1
InChIKey: XPULPVUOUDRKNB-SAEWTEAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(F)CN1[CH]2CCC[C]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(C=CC(O)=O)cc5F
CACTVS 3.385CC(C)(F)CN1[C@@H]2CCC[C@]1(c3[nH]c4ccccc4c3C2)c5c(F)cc(/C=C/C(O)=O)cc5F
OpenEye OEToolkits 2.0.7CC(C)(CN1C2CCCC1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)C=CC(=O)O)F)F
OpenEye OEToolkits 2.0.7CC(C)(CN1[C@@H]2CCC[C@]1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)/C=C/C(=O)O)F)F
Name:Bridged tetracyclic indole
ChEMBL: CHEMBL4452972
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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