SEQ2FUN

BioLiP

PDB CCD ID: AJN
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N2 O3
InChI: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
InChIKey: GRTOGORTSDXSFK-XJTZBENFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C
CACTVS 3.385COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([nH]c5ccccc45)[CH]3C[CH]12
OpenEye OEToolkits 1.9.2CC1C2CN3CCc4c5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC
CACTVS 3.385COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Name:Ajmalicine;
methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate
ChEMBL: CHEMBL123325
DrugBank: DB15949
ZINC: ZINC000053147422
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).