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BioLiP

PDB CCD ID: 5QL
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N3 O3
InChI: InChI=1S/C24H31N3O3/c28-23(17-27-11-8-18-4-1-2-5-20(18)16-27)15-25-24(29)19-6-3-7-22(14-19)26-21-9-12-30-13-10-21/h1-7,14,21,23,26,28H,8-13,15-17H2,(H,25,29)/t23-/m0/s1
InChIKey: LAWDUEFJOJENIJ-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3
CACTVS 3.385O[C@@H](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)NC4CCOCC4)O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)NC4CCOCC4)O
Name:~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide
ChEMBL: CHEMBL3938760
ZINC: ZINC000217122961
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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