SEQ2FUN

BioLiP

PDB CCD ID: XXY
Number of entries in BioLiP: 0
Chemical formula: C12 H16 N5 O4
InChI: InChI=1S/C12H17N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h3,5-6,10,18,21H,2,4,13H2,1H3,(H,14,15)(H,19,20)/p-1/t6-,10+/m1/s1
InChIKey: PKFPQVBROAQRSI-LDWIPMOCSA-M
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH](N)c1nc(Cc2[nH]cnc2)c([O-])n1CC(O)=O
CACTVS 3.341C[C@@H](O)[C@H](N)c1nc(Cc2[nH]cnc2)c([O-])n1CC(O)=O
ACDLabs 10.04[O-]c1c(nc(n1CC(=O)O)C(N)C(O)C)Cc2cncn2
OpenEye OEToolkits 1.5.0CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2cnc[nH]2)N)O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2cnc[nH]2)N)O
Name:2-[(1R,2R)-1-amino-2-hydroxypropyl]-1-(carboxymethyl)-4-(1H-imidazol-5-ylmethyl)-1H-imidazol-5-olate;
CHROMOPHORE THR-HIS-GLY
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).