SEQ2FUN

BioLiP

PDB CCD ID: A1BCS
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N3 O9 P
InChI: InChI=1S/C18H22N3O9P/c1-10-16(24)13(12(7-19-10)9-30-31(27,28)29)8-20-21-18(2,17(25)26)6-11-3-4-14(22)15(23)5-11/h3-5,7-8,21-24H,6,9H2,1-2H3,(H,25,26)(H2,27,28,29)/t18-/m0/s1
InChIKey: MRJFEJHXBDNBGU-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(C)(Cc2ccc(c(c2)O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NN[C](C)(Cc2ccc(O)c(O)c2)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NN[C@@](C)(Cc2ccc(c(c2)O)O)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N/N[C@@](C)(Cc2ccc(O)c(O)c2)C(O)=O)c1O
ACDLabs 14.52Oc1c(/C=N/NC(C)(Cc2ccc(O)c(O)c2)C(=O)O)c(cnc1C)COP(=O)(O)O
Name:(2S)-3-(3,4-dihydroxyphenyl)-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]-2-methylpropanoic 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).