SEQ2FUN

BioLiP

PDB CCD ID: XUR
Number of entries in BioLiP: 2
Chemical formula: C14 H22 N5 O8 P
InChI: InChI=1S/C14H22N5O8P/c1-7-12(21)10(8(3-17-7)6-27-28(24,25)26)5-18-11(13(22)23)2-9(20)4-19-14(15)16/h3,5,9,11,20-21H,2,4,6H2,1H3,(H,22,23)(H4,15,16,19)(H2,24,25,26)/b18-5+/t9-,11-/m0/s1
InChIKey: RHWJRTHWGVRULK-IUDJVARUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC(CNC(=N)N)O)C(=O)O)O
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NC[C@H](C[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@H](O)CNC(N)=N)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[CH](O)CNC(N)=N)C(O)=O)c1O
ACDLabs 12.01Oc1c(/C=N/C(CC(O)CNC(=N)N)C(=O)O)c(cnc1C)COP(=O)(O)O
Name:(2S,4S)-5-carbamimidamido-4-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pentanoic acid (non-preferred name)
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).