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BioLiP

PDB CCD ID: KE4
Number of entries in BioLiP: 1
Chemical formula: C13 H22 N3 O7 P
InChI: InChI=1S/C13H22N3O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7,14H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m1/s1
InChIKey: WQZRTAINNZJAQI-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CN)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CN)CCC(O)=O)c1O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CN)CCC(O)=O)c1O
ACDLabs 10.04O=C(O)CCC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CN
Name:(4R)-5-AMINO-4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]PENTANOIC ACID
ZINC: ZINC000038792054
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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