BioLiP

PDB

BioLiP

PDB CCD ID:

XWR

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl2 N2 O2

InChI:

InChI=1S/C14H16Cl2N2O2/c15-12-1-9(2-13(16)3-12)8-20-14(19)18-6-10-4-17-5-11(10)7-18/h1-3,10-11,17H,4-8H2/t10-,11+

InChIKey:

WGVNKNWOMFNQFI-PHIMTYICSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc(Cl)cc(COC(=O)N2C[CH]3CNC[CH]3C2)c1
ACDLabs 12.01	Clc1cc(cc(Cl)c1)COC(=O)N1CC2CNCC2C1
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CNC[C@H]3C2
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CNCC3C2
CACTVS 3.385	Clc1cc(Cl)cc(COC(=O)N2C[C@H]3CNC[C@H]3C2)c1

Name:

(3,5-dichlorophenyl)methyl (3aR,6aS)-hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

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).