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BioLiP

PDB CCD ID: 0BR
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N2 O2
InChI: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19-,20+/m0/s1
InChIKey: LJOQGZACKSYWCH-FOEVPDMQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H]1C[N@]2CC[C@@H]1C[C@H]2[C@@H](c3ccnc4c3cc(cc4)OC)O
CACTVS 3.370CC[C@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34
ACDLabs 12.01O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C
OpenEye OEToolkits 1.7.6CCC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OC)O
CACTVS 3.370CC[CH]1C[N]2CC[CH]1C[CH]2[CH](O)c3ccnc4ccc(OC)cc34
Name:(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol
ChEMBL: CHEMBL531471
ZINC: ZINC000000156021
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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