SEQ2FUN

BioLiP

PDB CCD ID: CRO
Number of entries in BioLiP: 0
Chemical formula: C15 H17 N3 O5
InChI: InChI=1S/C15H17N3O5/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/h2-6,8,13,19-20H,7,16H2,1H3,(H,21,22)/b11-6-/t8-,13+/m1/s1
InChIKey: UZCDFHUXSDKGEZ-NGDPAIJVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 1.7.6CC(C(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N)O
CACTVS 3.385C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 12.01O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(O)cc2
Name:{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
PEPTIDE DERIVED CHROMOPHORE
DrugBank: DB04567
ZINC: ZINC000058631965
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).