SEQ2FUN

BioLiP

PDB CCD ID: EMS
Number of entries in BioLiP: 4
Chemical formula: C14 H20 N5 O7 P
InChI: InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+
InChIKey: DYVCEYAQAUKHHQ-PUVXEYBGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NC\C=C\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O
CACTVS 3.385CC1=C(O)C(=CN=C(C=CCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC1=C(C(=CN=C(C=CCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O
ACDLabs 12.01C=1(NC=C(C(\C=1O)=C\N=C(/C=C/CN\C(=N)N)C(O)=O)COP(O)(O)=O)C
Name:(2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-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).