BioLiP

PDB

BioLiP

PDB CCD ID:

KY4

Number of entries in BioLiP:

Chemical formula:

C14 H13 F2 N3 O4 S

InChI:

InChI=1S/C14H13F2N3O4S/c15-11-6(1-2-9(20)12(11)16)3-8-14(23)19(4-10(21)22)13(18-8)7(17)5-24/h1-3,7,20,24H,4-5,17H2,(H,21,22)/b8-3-/t7-/m0/s1

InChIKey:

AYDHXKGHIMQYFI-UGWYQVJNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)F)F)O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)F)F)O
CACTVS 3.385	N[CH](CS)C1=NC(=Cc2ccc(O)c(F)c2F)C(=O)N1CC(O)=O
CACTVS 3.385	N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(F)c2F)C(=O)N1CC(O)=O
ACDLabs 12.01	NC(CS)C1=N/C(C(N1CC(O)=O)=O)=C\c2c(F)c(F)c(cc2)O

Name:

{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(2,3-difluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (CYS-TYR-GLY)-2,3-F

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).