SEQ2FUN

BioLiP

PDB CCD ID: HJM
Number of entries in BioLiP: 3
Chemical formula: C20 H26 N2 O
InChI: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
InChIKey: HSIBGVUMFOSJPD-CFDPKNGZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@@](CCc4c3[nH]c5ccc(OC)cc45)C2
OpenEye OEToolkits 2.0.7CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[N@](C2)CCc4c3[nH]c5c4cc(cc5)OC
CACTVS 3.385CC[CH]1C[CH]2C[CH]3[CH]1[N](CCc4c3[nH]c5ccc(OC)cc45)C2
OpenEye OEToolkits 2.0.7CCC1CC2CC3C1N(C2)CCc4c3[nH]c5c4cc(cc5)OC
ACDLabs 12.01N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC
Name:(5beta)-12-methoxyibogamine
ChEMBL: CHEMBL1215855
ZINC: ZINC000000402995
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).