BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1E

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl3 N3 O3

InChI:

InChI=1S/C14H18Cl3N3O3/c15-1-10(21)18-4-13-6-19(11(22)2-16)7-14(13,5-18)9-20(8-13)12(23)3-17/h1-9H2/t13-,14+

InChIKey:

UBPWEZHUQUZFPK-OKILXGFUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ClCC(=O)N1CC23CN(CC2(C1)CN(C3)C(=O)CCl)C(=O)CCl
OpenEye OEToolkits 2.0.7	C1C23CN(CC2(CN1C(=O)CCl)CN(C3)C(=O)CCl)C(=O)CCl

Name:

1-[7,10-bis(2-chloranylethanoyl)-3,7,10-triazatricyclo[3.3.3.0^{1,5}]undecan-3-yl]-2-chloranyl-ethanone

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).