BioLiP

PDB

BioLiP

PDB CCD ID:

KY7

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O6 S

InChI:

InChI=1S/C14H14N4O6S/c15-8(6-25)13-16-9(14(22)17(13)5-12(20)21)3-7-1-2-11(19)10(4-7)18(23)24/h1-4,8,19,25H,5-6,15H2,(H,20,21)/b9-3-/t8-/m1/s1

InChIKey:

KQMHCDZTMFZTFX-MMEMACFNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CS)C1=NC(=Cc2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1/C=C\2/C(=O)N(C(=N2)[C@@H](CS)N)CC(=O)O)[N+](=O)[O-])O
CACTVS 3.385	N[C@H](CS)C1=N\C(=C/c2ccc(O)c(c2)[N+]([O-])=O)C(=O)N1CC(O)=O
ACDLabs 12.01	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=C\c2cc(c(cc2)O)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)[N+](=O)[O-])O

Name:

{(4Z)-2-[(1S)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-nitrophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (CYS-TYR-GLY)-3-NO2

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).