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BioLiP

PDB CCD ID: Y7S
Number of entries in BioLiP: 7
Chemical formula: C15 H21 N2 O7 P
InChI: InChI=1S/C15H21N2O7P/c1-8-3-10(15(19)20)4-13(8)17-6-12-11(7-24-25(21,22)23)5-16-9(2)14(12)18/h4-5,8,10,17-18H,3,6-7H2,1-2H3,(H,19,20)(H2,21,22,23)/t8-,10+/m0/s1
InChIKey: LZIGREAGJMTTOE-WCBMZHEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
CACTVS 3.385C[C@H]1C[C@H](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@@H]2C)C(=O)O)O
ACDLabs 12.01Oc1c(CNC2=CC(CC2C)C(=O)O)c(cnc1C)COP(=O)(O)O
Name:(1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic 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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