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BioLiP

PDB CCD ID: B1Q
Number of entries in BioLiP: 2
Chemical formula: C20 H28 F N3 O3
InChI: InChI=1S/C20H28FN3O3/c1-26-18-6-13-3-4-23-11-17(24-10-12(9-21)5-20(24)25)15(22)8-16(23)14(13)7-19(18)27-2/h6-7,12,15-17H,3-5,8-11,22H2,1-2H3/t12-,15+,16+,17+/m1/s1
InChIKey: GUYMHFIHHOEFOA-ZCPGHIKRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)C3CC(C(CN3CC2)N4CC(CC4=O)CF)N
OpenEye OEToolkits 1.7.0COc1cc2c(cc1OC)[C@@H]3C[C@@H]([C@H](C[N@]3CC2)N4C[C@H](CC4=O)CF)N
CACTVS 3.352COc1cc2CCN3C[CH]([CH](N)C[CH]3c2cc1OC)N4C[CH](CF)CC4=O
CACTVS 3.352COc1cc2CCN3C[C@@H]([C@@H](N)C[C@H]3c2cc1OC)N4C[C@@H](CF)CC4=O
Name:(4S)-1-[(2S,3S,11bS)-2-amino-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-3-yl]-4-(fluoromethyl)pyrrolidin-2-one
ChEMBL: CHEMBL591118
DrugBank: DB12268
ZINC: ZINC000038358483
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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