BioLiP

PDB

BioLiP

PDB CCD ID:

MIQ

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O5

InChI:

InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1

InChIKey:

CCCSRHUSXCBFJZ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)C4CCC(=O)NC4=O
ACDLabs 12.01	O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1N3CCOCC3)C(=O)N(C2=O)[C@H]4CCC(=O)NC4=O
CACTVS 3.385	O=C1CC[CH](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1
CACTVS 3.385	O=C1CC[C@H](N2C(=O)c3ccc(cc3C2=O)N4CCOCC4)C(=O)N1

Name:

2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione

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).