SEQ2FUN

BioLiP

PDB CCD ID: P61
Number of entries in BioLiP: 8
Chemical formula: C17 H18 F N2 O8 P
InChI: InChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+
InChIKey: AWZHPOMIAYWMIB-ALAGMBGBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C(/C(=C\N=C(/Cc2ccc(c(c2)F)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
ACDLabs 12.01Fc1c(O)ccc(c1)CC(=N/C=C2\C(O)=C(NC=C2COP(=O)(O)O)C)\C(=O)O
OpenEye OEToolkits 1.7.0CC1=C(C(=CN=C(Cc2ccc(c(c2)F)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
CACTVS 3.370CC1=C(O)\C(=C/N=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.370CC1=C(O)C(=CN=C(Cc2ccc(O)c(F)c2)C(O)=O)C(=CN1)CO[P](O)(O)=O
Name:(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
ZINC: ZINC000098209289
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).