SEQ2FUN

BioLiP

PDB CCD ID: MHC
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N2 O S
InChI: InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
InChIKey: UGWLHSPOMCORRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N3CCc2c1ccccc1nc2C3)CCS
CACTVS 3.341SCCC(=O)N1CCc2c(C1)[nH]c3ccccc23
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=O)CCS
Name:3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE
DrugBank: DB03372
ZINC: ZINC000005889667
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).