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BioLiP

PDB CCD ID: QWS
Number of entries in BioLiP: 3
Chemical formula: C18 H19 N5 O3
InChI: InChI=1S/C18H19N5O3/c1-10(2)26-12-7-6-11-4-3-5-15(13(11)8-12)23-9-14(21-18(20)25)16(22-23)17(19)24/h3-10H,1-2H3,(H2,19,24)(H3,20,21,25)
InChIKey: GYKHVLWAQGEZTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OC(C)C)cc3
OpenEye OEToolkits 1.7.6CC(C)Oc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N
CACTVS 3.385CC(C)Oc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
Name:4-(carbamoylamino)-1-[7-(propan-2-yloxy)naphthalen-1-yl]-1H-pyrazole-3-carboxamide
ChEMBL: CHEMBL5169921
ZINC: ZINC000098209340
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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