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BioLiP

PDB CCD ID: 77E
Number of entries in BioLiP: 1
Chemical formula: C13 H21 N2 O7 P
InChI: InChI=1S/C13H21N2O7P/c1-8-13(18)11(4-2-10(14)3-5-12(16)17)9(6-15-8)7-22-23(19,20)21/h6,10,18H,2-5,7,14H2,1H3,(H,16,17)(H2,19,20,21)/t10-/m1/s1
InChIKey: CFDRNBOOPNTUHH-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CC[C@H](CCC(=O)O)N)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CC[CH](N)CCC(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(CC[C@@H](N)CCC(O)=O)c1O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CCC(CCC(=O)O)N)O
ACDLabs 12.01OP(O)(=O)OCc1cnc(c(c1CCC(N)CCC(O)=O)O)C
Name:(4R)-4-amino-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}hexanoic acid
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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