SEQ2FUN

BioLiP

PDB CCD ID: A1ESQ
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N O2
InChI: InChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1
InChIKey: WCEFMBSFXJUREW-LIJGXYGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C]1(CC(O)=O)[CH]2CC[CH]3C[CH]2[CH]1C3
OpenEye OEToolkits 2.0.7C1C[C@@H]2[C@@H]3C[C@H]1C[C@@H]3[C@@]2(CC(=O)O)CN
OpenEye OEToolkits 2.0.7C1CC2C3CC1CC3C2(CC(=O)O)CN
CACTVS 3.385NC[C@@]1(CC(O)=O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3
Name:Crisugabalin
ChEMBL: CHEMBL5314958
DrugBank: DB19300
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).