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BioLiP

PDB CCD ID: QLP
Number of entries in BioLiP: 4
Chemical formula: C13 H20 N3 O8 P
InChI: InChI=1S/C13H20N3O8P/c1-7-12(18)9(8(4-15-7)6-24-25(21,22)23)5-16-10(13(19)20)2-3-11(14)17/h4,10,16,18H,2-3,5-6H2,1H3,(H2,14,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1
InChIKey: TUUVENFNODJVKV-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCC(N)=O)C(O)=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)N)C(=O)O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)N)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCC(N)=O)C(O)=O)c1O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)N
Name:N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE;
N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
ZINC: ZINC000016052507
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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