SEQ2FUN

BioLiP

PDB CCD ID: A1BD0
Number of entries in BioLiP: 20
Chemical formula: C14 H23 N4 O7 P
InChI: InChI=1S/C14H23N4O7P/c1-9-13(19)11(10(6-16-9)8-25-26(22,23)24)7-17-18-12(14(20)21)4-2-3-5-15/h6-7,12,18-19H,2-5,8,15H2,1H3,(H,20,21)(H2,22,23,24)
InChIKey: OUJFSRRLFCKCMC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)C=NNC(CCCCN)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(\C=N\N[C@H](CCCCN)C(O)=O)c1O
ACDLabs 14.52Oc1c(/C=N/NC(CCCCN)C(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 3.1.0.0Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/N[C@H](CCCCN)C(=O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=NN[CH](CCCCN)C(O)=O)c1O
Name:(2R)-6-amino-2-[(2E)-2-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)hydrazin-1-yl]hexanoic 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).