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BioLiP Library

PDB CCD ID: 85O
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N2 O4
InChI: InChI=1S/C24H31N2O4/c1-6-14-12-26(3)18-11-17(14)24(13-27,23(28)30-5)20(26)10-16-15-8-7-9-19(29-4)22(15)25(2)21(16)18/h6-9,17-18,20,27H,10-13H2,1-5H3/q+1/b14-6-/t17-,18-,20-,24+,26-/m0/s1
InChIKey: LXYOQAOPFZZHKS-ROHZQTCMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C1(CO)C2Cc3c(C4CC1C(=C\C)/C[N+]24C)n(C)c1c(OC)cccc31
CACTVS 3.385COC(=O)[C@]1(CO)[C@H]2C[C@H]3c4n(C)c5c(OC)cccc5c4C[C@@H]1[N@@+]3(C)C\C2=C\C
OpenEye OEToolkits 2.0.7CC=C1C[N+]2(C3Cc4c5cccc(c5n(c4C2CC1C3(CO)C(=O)OC)C)OC)C
OpenEye OEToolkits 2.0.7C/C=C\1/C[N@@+]2([C@H]3Cc4c5cccc(c5n(c4[C@@H]2C[C@@H]1[C@@]3(CO)C(=O)OC)C)OC)C
CACTVS 3.385COC(=O)[C]1(CO)[CH]2C[CH]3c4n(C)c5c(OC)cccc5c4C[CH]1[N+]3(C)CC2=CC
Name:12-methoxy-Nb-methylvoachalotine
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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