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BioLiP

PDB CCD ID: NMW
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N2 O5
InChI: InChI=1S/C23H22N2O5/c1-29-20-10-14-7-9-25(23(28)17-6-5-16(26)11-19(17)27)22(15-4-3-8-24-13-15)18(14)12-21(20)30-2/h3-6,8,10-13,22,26-27H,7,9H2,1-2H3/t22-/m1/s1
InChIKey: CLPZEFHDKKRVHY-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2CCN([CH](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
CACTVS 3.385COc1cc2CCN([C@H](c3cccnc3)c2cc1OC)C(=O)c4ccc(O)cc4O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)C(N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)[C@H](N(CC2)C(=O)c3ccc(cc3O)O)c4cccnc4
Name:[2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
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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