SEQ2FUN

BioLiP

PDB CCD ID: AF6
Number of entries in BioLiP: 2
Chemical formula: C18 H15 N3
InChI: InChI=1S/C18H15N3/c1-2-6-13(7-3-1)11-19-18-10-15-14-8-4-5-9-16(14)21-17(15)12-20-18/h1-10,12,21H,11H2,(H,19,20)
InChIKey: AMHUWPNOAHGUFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c4c(cc(n1)NCc2ccccc2)c3ccccc3n4
CACTVS 3.385C(Nc1cc2c([nH]c3ccccc23)cn1)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNc2cc3c4ccccc4[nH]c3cn2
Name:N-benzyl-9H-beta-carbolin-3-amine
ChEMBL: CHEMBL1668726
ZINC: ZINC000029551845
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).