SEQ2FUN

BioLiP

PDB CCD ID: LJS
Number of entries in BioLiP: 4
Chemical formula: C13 H18 N2 O10 P2
InChI: InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5-6,14,16H,4,7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2-,10-6-,15-11+
InChIKey: XGSUDZJIHIXLDE-NTUDHWJFSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1C(C)=C(O)C(C(=C1)COP(O)(=O)O)=[C@H]\N=C(\C(O)=O)[C@H]=[C@H]CP(O)(=O)O
CACTVS 3.385CC1=C(O)C(=CN=C(C=CC[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O
CACTVS 3.385CC1=C(O)\C(=C/N=C(\C=C/C[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC1=C(/C(=C\N=C(/C=C\CP(=O)(O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CC1=C(C(=CN=C(C=CCP(=O)(O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O
Name:(2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-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).