BioLiP

PDB

BioLiP

PDB CCD ID:

KZ1

Number of entries in BioLiP:

Chemical formula:

C14 H12 F3 N3 O4 S

InChI:

InChI=1S/C14H12F3N3O4S/c15-6-1-5(10(16)11(17)12(6)23)2-8-14(24)20(3-9(21)22)13(19-8)7(18)4-25/h1-2,7,23,25H,3-4,18H2,(H,21,22)/b8-2-/t7-/m0/s1

InChIKey:

VDIXBRGMPGKZJS-CRCMBFRGSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2c(c(c(c(c2)F)O)F)F
OpenEye OEToolkits 2.0.7	c1c(c(c(c(c1F)O)F)F)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O
OpenEye OEToolkits 2.0.7	c1c(c(c(c(c1F)O)F)F)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O
CACTVS 3.385	N[CH](CS)C1=NC(=Cc2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O
CACTVS 3.385	N[C@@H](CS)C1=N\C(=C/c2cc(F)c(O)c(F)c2F)C(=O)N1CC(O)=O

Name:

{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (CYS-TYR-GLY)-(2,3,5-F3Y)

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).