BioLiP

PDB

BioLiP

PDB CCD ID:

KZ4

Number of entries in BioLiP:

Chemical formula:

C14 H14 Br N3 O4 S

InChI:

InChI=1S/C14H14BrN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/b10-4-/t9-/m0/s1

InChIKey:

TUXBTSGJXNQHMJ-SGRPLGENSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CS)C1=N\C(=C/c2ccc(O)c(Br)c2)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)Br)O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)Br)O
CACTVS 3.385	N[CH](CS)C1=NC(=Cc2ccc(O)c(Br)c2)C(=O)N1CC(O)=O
ACDLabs 12.01	NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c(cc2)O)Br)CC(=O)O

Name:

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

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).