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BioLiP

PDB CCD ID: TXC
Number of entries in BioLiP: 2
Chemical formula: C13 H20 N6 O4
InChI: InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1
InChIKey: HDOVUKNUBWVHOX-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)C(C(=O)OCCOCn1cnc2c1N=C(NC2=O)N)N
CACTVS 3.385CC(C)[C@H](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N
CACTVS 3.385CC(C)[CH](N)C(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N
ACDLabs 12.01O=C2NC(=Nc1c2ncn1COCCOC(=O)C(N)C(C)C)N
OpenEye OEToolkits 1.9.2CC(C)[C@@H](C(=O)OCCOCn1cnc2c1N=C(NC2=O)N)N
Name:2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate;
Valacyclovir
ChEMBL: CHEMBL1349
DrugBank: DB00577
ZINC: ZINC000001530713
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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