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BioLiP

PDB CCD ID: CEI
Number of entries in BioLiP: 17
Chemical formula: C25 H21 N3 O3
InChI: InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31)
InChIKey: CJIIERPDFZUYPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(CC(=O)Nc2ncc(nc2Cc3ccccc3)c4ccc(O)cc4)cc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2c(ncc(n2)c3ccc(cc3)O)NC(=O)Cc4ccc(cc4)O
ACDLabs 10.04O=C(Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3)Cc4ccc(O)cc4
Name:N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE;
COELENTERAMIDE
DrugBank: DB04049
ZINC: ZINC000006580946
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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