SEQ2FUN

BioLiP

PDB CCD ID: 1XN
Number of entries in BioLiP: 1
Chemical formula: C8 H9 N3
InChI: InChI=1S/C8H9N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,11H,9-10H2
InChIKey: DPDSFQSSCBFWBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c([nH]c2N)N
CACTVS 3.385Nc1[nH]c(N)c2ccccc12
ACDLabs 12.01c1cccc2c1c(N)nc2N
Name:2H-isoindole-1,3-diamine
ChEMBL: CHEMBL4466464
ZINC: ZINC000080686354
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).