SEQ2FUN

BioLiP

PDB CCD ID: EVS
Number of entries in BioLiP: 4
Chemical formula: C19 H20 N2 O
InChI: InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1
InChIKey: MHASSCPGKAMILD-MIOJWWSHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC=C1CN2[CH]3Cc4c([nH]c5ccccc45)[CH]2C[CH]1[CH]3C=O
OpenEye OEToolkits 1.5.0C\C=C/1\C[N@@]2[C@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O
ACDLabs 10.04O=CC4C5\C(=C/C)CN3C(c2nc1ccccc1c2CC34)C5
OpenEye OEToolkits 1.5.0CC=C1CN2C3Cc4c5ccccc5[nH]c4C2CC1C3C=O
CACTVS 3.341C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O
Name:16-epi-Vellosimine
ZINC: ZINC000014767986
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).