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BioLiP

PDB CCD ID: 1E0
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O3
InChI: InChI=1S/C18H19N5O3/c1-2-8-26-12-7-6-11-4-3-5-15(13(11)9-12)23-10-14(21-18(20)25)16(22-23)17(19)24/h3-7,9-10H,2,8H2,1H3,(H2,19,24)(H3,20,21,25)
InChIKey: HDLCJAZFKRTKGX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCOc1ccc2cccc(n3cc(NC(N)=O)c(n3)C(N)=O)c2c1
ACDLabs 12.01O=C(N)Nc1cn(nc1C(=O)N)c2cccc3c2cc(OCCC)cc3
OpenEye OEToolkits 1.7.6CCCOc1ccc2cccc(c2c1)n3cc(c(n3)C(=O)N)NC(=O)N
Name:4-(carbamoylamino)-1-(7-propoxynaphthalen-1-yl)-1H-pyrazole-3-carboxamide
ZINC: ZINC000098207955
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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