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BioLiP

PDB CCD ID: 4VO
Number of entries in BioLiP: 0
Chemical formula: C28 H32 N2 O2
InChI: InChI=1S/C28H32N2O2/c1-25-17-26-11-12-28(25,32-3)24(29-23(25)18-7-5-4-6-8-18)27(26)13-14-30(2)22(26)15-19-9-10-20(31)16-21(19)27/h4-12,16,22-24,29,31H,13-15,17H2,1-3H3/t22-,23+,24+,25+,26-,27+,28+/m1/s1
InChIKey: RGJHUVJQGAAZLK-CLYKQLRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@]12C[C@@]34C=C[C@@]1([C@H]([C@@]35CCN([C@@H]4Cc6c5cc(cc6)O)C)N[C@H]2c7ccccc7)OC
CACTVS 3.385CO[C]12C=C[C]34C[C]1(C)[CH](N[CH]2[C]35CCN(C)[CH]4Cc6ccc(O)cc56)c7ccccc7
CACTVS 3.385CO[C@]12C=C[C@]34C[C@@]1(C)[C@@H](N[C@H]2[C@@]35CCN(C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7
ACDLabs 12.01C2CN(C)C3Cc1ccc(O)cc1C24C36C=CC5(C4NC(C5(C6)C)c7ccccc7)OC
OpenEye OEToolkits 1.9.2CC12CC34C=CC1(C(C35CCN(C4Cc6c5cc(cc6)O)C)NC2c7ccccc7)OC
Name:(2S,3S,3aR,5aR,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,6,7,11c-hexahydro-1H-6,11b-(epiminoethano)-3,5a-m ethanonaphtho[2,1-g]indol-10-ol;
BU72
ZINC: ZINC000026746348
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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