BioLiP

PDB

BioLiP

PDB CCD ID:

QC4

Number of entries in BioLiP:

Chemical formula:

C15 H14 F3 N3 O5

InChI:

InChI=1S/C15H14F3N3O5/c1-5(22)12(19)14-20-8(15(26)21(14)4-9(23)24)3-6-2-7(16)13(25)11(18)10(6)17/h2-3,5,12,22,25H,4,19H2,1H3,(H,23,24)/b8-3-/t5-,12+/m1/s1

InChIKey:

SPNDQVGBAVKMMP-HNLMWGSMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH](N)C1=NC(=Cc2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O
ACDLabs 12.01	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=C\c2cc(F)c(c(c2F)F)O
OpenEye OEToolkits 2.0.7	CC(C(C1=NC(=Cc2cc(c(c(c2F)F)O)F)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C1=N/C(=C\c2cc(c(c(c2F)F)O)F)/C(=O)N1CC(=O)O)N)O
CACTVS 3.385	C[C@@H](O)[C@H](N)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O

Name:

{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
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).