BioLiP

PDB

BioLiP

PDB CCD ID:

Z93

Number of entries in BioLiP:

Chemical formula:

C24 H19 N4 O4

InChI:

InChI=1S/C24H18N4O4/c1-32-19-9-6-17-13-28(21(29)20(17)11-19)14-24(22(30)26-23(31)27-24)18-7-4-15(5-8-18)16-3-2-10-25-12-16/h2-13H,14H2,1H3,(H-,26,27,30,31)/p+1/t24-/m0/s1

InChIKey:

IPWWTFLYEBQOPS-DEOSSOPVSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1ccc2c(c1)C(=O)[N+](=C2)CC3(C(=O)NC(=O)N3)c4ccc(cc4)c5cccnc5
OpenEye OEToolkits 1.7.0	COc1ccc2c(c1)C(=O)[N+](=C2)C[C@@]3(C(=O)NC(=O)N3)c4ccc(cc4)c5cccnc5
CACTVS 3.352	COc1ccc2C=[N+](C[C]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1
CACTVS 3.352	COc1ccc2C=[N+](C[C@]3(NC(=O)NC3=O)c4ccc(cc4)c5cccnc5)C(=O)c2c1

Name:

2-{[(4R)-2,5-dioxo-4-(4-pyridin-3-ylphenyl)imidazolidin-4-yl]methyl}-6-methoxy-1-oxo-1H-isoindolium;
N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

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).