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BioLiP Library

PDB CCD ID: A1A7R
Number of entries in BioLiP: 0
Chemical formula: C28 H34 N2 O3
InChI: InChI=1S/C28H34N2O3/c1-25-17-26-11-12-28(25,33-3)24(30(32)23(25)18-7-5-4-6-8-18)27(26)13-14-29(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-10,16,22-24,31-32H,11-15,17H2,1-3H3/t22-,23-,24+,25+,26-,27+,28+/m1/s1
InChIKey: URISONBJUGKTRZ-GKTFKBBASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@]12C[C@@]34CC[C@@]1([C@H]([C@@]35CCN([C@@H]4Cc6c5cc(cc6)O)C)N([C@@H]2c7ccccc7)O)OC
OpenEye OEToolkits 2.0.7CC12CC34CCC1(C(C35CCN(C4Cc6c5cc(cc6)O)C)N(C2c7ccccc7)O)OC
CACTVS 3.385CO[C@]12CC[C@]34C[C@@]1(C)[C@H](N(O)[C@H]2[C@@]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7
ACDLabs 14.52Oc1ccc2CC3N(C)CCC4(C5N(O)C(c6ccccc6)C6(C)CC34CCC56OC)c2c1
CACTVS 3.385CO[C]12CC[C]34C[C]1(C)[CH](N(O)[CH]2[C]35CCN(C)[CH]4Cc6ccc(O)cc56)c7ccccc7
Name:(2R,3S,3aR,5aS,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indole-1,10-diol
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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