SEQ2FUN

BioLiP

PDB CCD ID: C12
Number of entries in BioLiP: 0
Chemical formula: C15 H18 N3 O5
InChI: InChI=1S/C15H19N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,13,19-20,23H,6-7,16H2,1H3,(H,21,22)/p-1/t8-,13+/m1/s1
InChIKey: ZZDUPPDIGFNMHM-OQPBUACISA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O
OpenEye OEToolkits 2.0.7CC(C(c1nc(c(n1CC(=O)O)[O-])Cc2ccc(cc2)O)N)O
CACTVS 3.385C[CH](O)[CH](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O
CACTVS 3.385C[C@@H](O)[C@H](N)c1nc(Cc2ccc(O)cc2)c([O-])n1CC(O)=O
ACDLabs 10.04[O-]c1c(nc(n1CC=O)C(N)C(O)C)Cc2ccc(O)cc2
Name:2-(1-AMINO-2-HYDROXYPROPYL)-4-(4-HYDROXYBENZYL)-1-(2-OXOETHYL)-1H-IMIDAZOL-5-OLATE;
PEPTIDE DERIVED CHROMOPHORE

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).