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BioLiP

PDB CCD ID: 0VL
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N5 O5
InChI: InChI=1S/C23H25N5O5/c1-23(2,28-22(32)33-14-16-6-4-3-5-7-16)21-26-17(18(29)20(31)27-21)19(30)25-13-10-15-8-11-24-12-9-15/h3-9,11-12,29H,10,13-14H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)
InChIKey: MJJGKQMTUPRYRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccncc2)NC(=O)OCc3ccccc3
ACDLabs 12.01OC1=C(N=C(NC1=O)C(C)(C)NC(=O)OCc1ccccc1)C(=O)NCCc1ccncc1
CACTVS 3.385CC(C)(NC(=O)OCc1ccccc1)C2=NC(=C(O)C(=O)N2)C(=O)NCCc3ccncc3
Name:benzyl {2-[(5S)-5-hydroxy-4-oxo-6-{[2-(pyridin-4-yl)ethyl]carbamoyl}-4,5-dihydropyrimidin-2-yl]propan-2-yl}carbamate
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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