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BioLiP

PDB CCD ID: 23Q
Number of entries in BioLiP: 2
Chemical formula: C22 H27 F N2 O2
InChI: InChI=1S/C22H27FN2O2/c1-26-21-9-16-6-7-25-13-18(15-5-3-4-14(8-15)12-23)19(24)11-20(25)17(16)10-22(21)27-2/h3-5,8-10,18-20H,6-7,11-13,24H2,1-2H3/t18-,19+,20+/m1/s1
InChIKey: OQMKJZHTWPQABR-AABGKKOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)c4cccc(CF)c4
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)C3CC(C(CN3CC2)c4cccc(c4)CF)N
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)c4cccc(c4)CF)N
CACTVS 3.352COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)c4cccc(CF)c4
Name:(2S,3S,11bS)-3-[3-(fluoromethyl)phenyl]-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
ChEMBL: CHEMBL1229820
ZINC: ZINC000045337456
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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