BioLiP

PDB

BioLiP

PDB CCD ID:

8GV

Number of entries in BioLiP:

Chemical formula:

C24 H28 N6 O3

InChI:

InChI=1S/C24H28N6O3/c1-16(2)30-15-25-27-23(30)21-5-4-6-22(26-21)29-12-17-7-8-18(11-20(17)24(29)31)33-14-19-13-28(3)9-10-32-19/h4-8,11,15-16,19H,9-10,12-14H2,1-3H3/t19-/m0/s1

InChIKey:

NRGCVZHEQBOONX-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[C@@H]5CN(C)CCO5)cc4C3=O
CACTVS 3.385	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(OC[CH]5CN(C)CCO5)cc4C3=O
OpenEye OEToolkits 2.0.6	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OCC5CN(CCO5)C
OpenEye OEToolkits 2.0.6	CC(C)n1cnnc1c2cccc(n2)N3Cc4ccc(cc4C3=O)OC[C@@H]5CN(CCO5)C
ACDLabs 12.01	n1cn(c(n1)c2cccc(n2)N5Cc3c(cc(cc3)OCC4CN(C)CCO4)C5=O)C(C)C

Name:

6-{[(2S)-4-methylmorpholin-2-yl]methoxy}-2-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-2,3-dihydro-1H-isoindol-1-one

ChEMBL:

CHEMBL3946139

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).