SEQ2FUN

BioLiP

PDB CCD ID: A1BC7
Number of entries in BioLiP: 4
Chemical formula: C12 H15 N2 O7 P
InChI: InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-5,13,15H,1,6H2,2H3,(H,16,17)(H2,18,19,20)/b9-5-,14-10+
InChIKey: LEPXTPTVSFKGPT-HMHNAJCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(O)\C(=C/N=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 3.1.0.0CC1=C(/C(=C\N=C(/C=C)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
CACTVS 3.385CC1=C(O)C(=CN=C(C=C)C(O)=O)C(=CN1)CO[P](O)(O)=O
ACDLabs 14.52O=C(O)C(\C=C)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O
OpenEye OEToolkits 3.1.0.0CC1=C(C(=CN=C(C=C)C(=O)O)C(=CN1)COP(=O)(O)O)O
Name:(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}but-3-enoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).