BioLiP

PDB

BioLiP

PDB CCD ID:

Z89

Number of entries in BioLiP:

Chemical formula:

C15 H9 Br N2 O6 S2

InChI:

InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8H,4H2,(H,17,21)(H,19,20)(H,23,24)/b11-10-/t8-/m1/s1

InChIKey:

QGNRETMYLHRUBB-OZEWEUHLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1cc2c(cc1Br)C(=C3C(=O)N(C(=S)S3)C(CC(=O)O)C(=O)O)C(=O)N2
OpenEye OEToolkits 1.7.0	c1cc2c(cc1Br)/C(=C/3\C(=O)N(C(=S)S3)[C@H](CC(=O)O)C(=O)O)/C(=O)N2
CACTVS 3.352	OC(=O)C[C@@H](N1C(=S)SC(/C1=O)=C/2C(=O)Nc3ccc(Br)cc/23)C(O)=O
CACTVS 3.352	OC(=O)C[CH](N1C(=S)SC(C1=O)=C2C(=O)Nc3ccc(Br)cc23)C(O)=O

Name:

(2R)-2-[(5Z)-5-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanedioic acid;
N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

ZINC:

ZINC000003077615

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).