BioLiP

PDB

BioLiP

PDB CCD ID:

YOR

Number of entries in BioLiP:

Chemical formula:

C27 H23 N3 O3 S

InChI:

InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31)/t25-/m0/s1

InChIKey:

GQTFJOHRQMWEAZ-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccccc1[C@@H]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23
ACDLabs 12.01	Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc43)c21
OpenEye OEToolkits 2.0.7	Cc1ccccc1C2c3c(cc(cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2
OpenEye OEToolkits 2.0.7	Cc1ccccc1[C@H]2c3c(cc(cc3NC(=O)c4csc5c4cccc5)NC6COC6)C(=O)N2
CACTVS 3.385	Cc1ccccc1[CH]2NC(=O)c3cc(NC4COC4)cc(NC(=O)c5csc6ccccc56)c23

Name:

N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-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).