SEQ2FUN

BioLiP

PDB CCD ID: 4H5
Number of entries in BioLiP: 4
Chemical formula: C14 H10 Cl N3 O
InChI: InChI=1S/C14H10ClN3O/c1-19-9-2-3-10-11-4-6-17-14(15)13(11)18(7-5-16)12(10)8-9/h2-4,6,8H,7H2,1H3
InChIKey: BKIAHCJPMJSHSQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c3ccnc(c3n(c2c1)CC#N)Cl
CACTVS 3.385COc1ccc2c(c1)n(CC#N)c3c(Cl)nccc23
ACDLabs 12.01c21ccc(cc1n(c3c2ccnc3Cl)CC#N)OC
Name:(1-chloro-7-methoxy-9H-beta-carbolin-9-yl)acetonitrile
ChEMBL: CHEMBL4283240
ZINC: ZINC000230506691
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).