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BioLiP

PDB CCD ID: VFD
Number of entries in BioLiP: 2
Chemical formula: C32 H29 N O5
InChI: InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKey: GHBCIXGRCZIPNQ-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OCc3ccccc3)C[C@H](N(C2)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O
CACTVS 3.385COc1ccc2CN([CH](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5
ACDLabs 12.01N3(C(=O)C(c1ccccc1)c2ccccc2)Cc4c(CC3C(O)=O)c(c(cc4)OC)OCc5ccccc5
OpenEye OEToolkits 2.0.7COc1ccc2c(c1OCc3ccccc3)CC(N(C2)C(=O)C(c4ccccc4)c5ccccc5)C(=O)O
CACTVS 3.385COc1ccc2CN([C@@H](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5
Name:Olodanrigan;
EMA401;
(3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
ChEMBL: CHEMBL34124
DrugBank: DB16266
ZINC: ZINC000001483494
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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