BioLiP

PDB

BioLiP

PDB CCD ID:

A1I3V

Number of entries in BioLiP:

Chemical formula:

C12 H22 N2 O

InChI:

InChI=1S/C12H22N2O/c1-8-5-9-6-13-7-10(9)14(8)11(15)12(2,3)4/h8-10,13H,5-7H2,1-4H3

InChIKey:

CYHXMDGVHQPUBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@H]1C[C@@H]2CNC[C@@H]2N1C(=O)C(C)(C)C
OpenEye OEToolkits 2.0.7	CC1CC2CNCC2N1C(=O)C(C)(C)C
CACTVS 3.385	C[CH]1C[CH]2CNC[CH]2N1C(=O)C(C)(C)C

Name:

1-[(2~{S},3~{a}~{R},6~{a}~{R})-2-methyl-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-pyrrolo[3,4-b]pyrrol-1-yl]-2,2-dimethyl-propan-1-one

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).