SEQ2FUN

BioLiP

PDB CCD ID: AJM
Number of entries in BioLiP: 7
Chemical formula: C18 H22 N2 O2
InChI: InChI=1S/C18H22N2O2/c1-19-11-5-3-2-4-10(11)18-8-13-15(17(18)22)9-6-12(16(18)19)20(13)14(21)7-9/h2-5,9,12-17,21-22H,6-8H2,1H3/t9-,12-,13-,14-,15-,16-,17+,18+/m0/s1
InChIKey: CFEPCEVMXPTZPJ-OGDRVKPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1[C@H]2[C@@H]3C[C@H]4C[C@H](O)N3[C@H]5C[C@@]2([C@H](O)[C@@H]45)c6ccccc16
CACTVS 3.341CN1[CH]2[CH]3C[CH]4C[CH](O)N3[CH]5C[C]2([CH](O)[CH]45)c6ccccc16
OpenEye OEToolkits 1.5.0C[N@]1c2ccccc2[C@@]34[C@@H]1[C@@H]5C[C@H]6C[C@@H]([N@@]5[C@@H](C3)[C@H]6[C@H]4O)O
ACDLabs 10.04OC2C14c6ccccc6N(C1C5N3C(O)CC(C2C3C4)C5)C
OpenEye OEToolkits 1.5.0CN1c2ccccc2C34C1C5CC6CC(N5C(C3)C6C4O)O
Name:AJMALINE
ZINC: ZINC000033821197
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).