SEQ2FUN

BioLiP

PDB CCD ID: A1AQB
Number of entries in BioLiP: 4
Chemical formula: C10 H11 N3 O
InChI: InChI=1S/C10H11N3O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5,11H2,1H3
InChIKey: LCYJOUXSUHOSCW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Nc1cccc(c1)N1N=C(C)CC1=O
OpenEye OEToolkits 2.0.7CC1=NN(C(=O)C1)c2cccc(c2)N
CACTVS 3.385CC1=NN(C(=O)C1)c2cccc(N)c2
Name:(2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
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).