BioLiP

PDB

BioLiP

PDB CCD ID:

KXV

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O5 S

InChI:

InChI=1S/C15H17N3O5S/c1-23-12-5-8(2-3-11(12)19)4-10-15(22)18(6-13(20)21)14(17-10)9(16)7-24/h2-5,9,19,24H,6-7,16H2,1H3,(H,20,21)/b10-4-/t9-/m0/s1

InChIKey:

FYVOFWNKVHJCRZ-SGRPLGENSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O
OpenEye OEToolkits 2.0.7	COc1cc(ccc1O)/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O
ACDLabs 12.01	NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)OC)O
CACTVS 3.385	COc1cc(ccc1O)C=C2N=C([CH](N)CS)N(CC(O)=O)C2=O
CACTVS 3.385	COc1cc(ccc1O)\C=C2/N=C([C@@H](N)CS)N(CC(O)=O)C2=O

Name:

{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ac etic acid;
CHROMOPHORE (CYS-TYR-GLY)-3-OMeY

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).