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BioLiP

PDB CCD ID: KC9
Number of entries in BioLiP: 4
Chemical formula: C22 H19 N5 O3
InChI: InChI=1S/C22H19N5O3/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-7-4-6-14(12-15)21-25-17-8-2-3-9-18(17)30-21/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)
InChIKey: CZDAVTCJJVIGRW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cccc(c1)c1nc2ccccc2o1
OpenEye OEToolkits 2.0.7Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)c4nc5ccccc5o4
CACTVS 3.385Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4
Name:4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide
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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