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BioLiP

PDB CCD ID: 9QJ
Number of entries in BioLiP: 3
Chemical formula: C14 H19 N2 O7 P
InChI: InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12+/t8-,9-/m0/s1
InChIKey: CTOWFYUCLIAQOJ-QEPOKVMRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.6[H]/N=C/1\C[C@H](C[C@H]1Cc2c(cnc(c2O)C)COP(=O)(O)O)C(=O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@@H](CC2=N)C(O)=O)c1O
ACDLabs 12.01C(c1c(O)c(C)ncc1COP(O)(O)=O)C2\C(=N)CC(C2)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC(CC2=N)C(=O)O)O
Name:(1S,3S,4E)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-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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