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BioLiP

PDB CCD ID: Y5V
Number of entries in BioLiP: 2
Chemical formula: C21 H21 N3 O5
InChI: InChI=1S/C21H21N3O5/c1-12-5-3-4-6-14(12)19-23-17(18(26)21(28)24-19)20(27)22-10-9-13-7-8-15(25)16(11-13)29-2/h3-8,11,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKey: KEGVYPYJMJWBAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
ACDLabs 12.01c1ccc(c(c1)C2=NC(=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C
Name:5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-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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