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BioLiP

PDB CCD ID: F9X
Number of entries in BioLiP: 4
Chemical formula: C13 H21 N2 O8 P
InChI: InChI=1S/C13H21N2O8P/c1-3-10(16)11(13(18)19)15-5-9-8(6-23-24(20,21)22)4-14-7(2)12(9)17/h4,10-11,15-17H,3,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/t10-,11+/m1/s1
InChIKey: BXUMTZWSUSTQMU-MNOVXSKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H]([C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
CACTVS 3.385CC[CH](O)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCC(C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
CACTVS 3.385CC[C@@H](O)[C@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Name:(2S,3R)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-pentanoic 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).
  • 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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