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BioLiP

PDB CCD ID: 5QH
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N3 O2
InChI: InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1
InChIKey: IQOXVADYZAROMQ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)c4ccccn4)O
CACTVS 3.385O[C@@H](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3
CACTVS 3.385O[CH](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)c4ccccn4)O
Name:~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide
ChEMBL: CHEMBL3963350
ZINC: ZINC000217115579
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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