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BioLiP

PDB CCD ID: 03K
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N4 O2
InChI: InChI=1S/C14H14N4O2/c15-13(19)9-3-5-10(6-4-9)14(20)16-12-7-11(17-18-12)8-1-2-8/h3-8H,1-2H2,(H2,15,19)(H2,16,17,18,20)
InChIKey: HGEJNHUGVPFHIF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nnc(c1)C2CC2)c3ccc(C(=O)N)cc3
CACTVS 3.370NC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
OpenEye OEToolkits 1.7.0c1cc(ccc1C(=O)N)C(=O)Nc2cc([nH]n2)C3CC3
Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)benzene-1,4-dicarboxamide
ChEMBL: CHEMBL325606
ZINC: ZINC000013580440
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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