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BioLiP

PDB CCD ID: OR9
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N O2
InChI: InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCc2cccc-3c2[C@H]1Cc4c3c(c(cc4)O)O
CACTVS 3.385CN1CCc2cccc3c2[CH]1Cc4ccc(O)c(O)c34
OpenEye OEToolkits 2.0.7CN1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O
CACTVS 3.385CN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34
ACDLabs 12.01C12Cc4ccc(c(c4c3c1c(CCN2C)ccc3)O)O
Name:(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
ChEMBL: CHEMBL53
DrugBank: DB00714
ZINC: ZINC000000009073
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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