BioLiP

PDB

BioLiP

PDB CCD ID:

21F

Number of entries in BioLiP:

Chemical formula:

C16 H23 Cl I N3 O4 S

InChI:

InChI=1S/C16H23ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h8-9,11,19-20H,3-7,10H2,1-2H3

InChIKey:

IECPGMHQJFPFAZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1CCC(NS(=O)(=O)CC)CC1)CNc2cc(I)c(Cl)cc2OC
OpenEye OEToolkits 1.7.6	CCS(=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(c(cc2OC)Cl)I
CACTVS 3.385	CC[S](=O)(=O)NC1CCN(CC1)C(=O)CNc2cc(I)c(Cl)cc2OC

Name:

N-{1-[N-(4-chloro-5-iodo-2-methoxyphenyl)glycyl]piperidin-4-yl}ethanesulfonamide

ZINC:

ZINC000098208076

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).