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BioLiP Library

PDB CCD ID: AWR
Number of entries in BioLiP: 4
Chemical formula: C17 H18 F3 N3 O
InChI: InChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3
InChIKey: JVBWXORXTBDUMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F
CACTVS 3.385COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
ACDLabs 12.01FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN
Name:4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine
ChEMBL: CHEMBL2012574
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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