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BioLiP

PDB CCD ID: OCG
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N6 O3
InChI: InChI=1S/C21H18N6O3/c1-13-7-8-14(20(28)25-18-9-10-30-26-18)11-17(13)24-21(29)16-12-23-27(19(16)22)15-5-3-2-4-6-15/h2-12H,22H2,1H3,(H,24,29)(H,25,26,28)
InChIKey: DMYYPSLMFSEFCK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3)C(=O)Nc4ccon4
ACDLabs 12.01O=C(c3ccc(c(NC(=O)c1c(N)n(nc1)c2ccccc2)c3)C)Nc4nocc4
Name:5-amino-N-[5-(isoxazol-3-ylcarbamoyl)-2-methylphenyl]-1-phenyl-1H-pyrazole-4-carboxamide
ChEMBL: CHEMBL1234931
ZINC: ZINC000058638822
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)(download the PDF file).
  • 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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