SEQ2FUN

BioLiP

PDB CCD ID: 81X
Number of entries in BioLiP: 1
Chemical formula: C9 H9 N3 O
InChI: InChI=1S/C9H9N3O/c10-5-8-6-3-1-2-4-7(6)9(13)12-11-8/h1-4H,5,10H2,(H,12,13)
InChIKey: BCORFYODLSYUNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=NNC2=O)CN
CACTVS 3.385NCC1=NNC(=O)c2ccccc12
ACDLabs 12.01O=C1NN=C(CN)c2ccccc12
Name:4-(aminomethyl)phthalazin-1(2H)-one
ChEMBL: CHEMBL5082733
ZINC: ZINC000000329849
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).