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BioLiP

PDB CCD ID: YAR
Number of entries in BioLiP: 2
Chemical formula: C14 H21 N2 O7 P S
InChI: InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+
InChIKey: BRPPVXUZMWRMGM-YAHQYOFBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O
CACTVS 3.385CCSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
OpenEye OEToolkits 2.0.7CCSCCC(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)C(=O)O
OpenEye OEToolkits 2.0.7CCSCC/C(=N\C=C/1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O
CACTVS 3.385CCSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
Name:(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic 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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