BioLiP

PDB

BioLiP

PDB CCD ID:

420

Number of entries in BioLiP:

Chemical formula:

C16 H20 I N3 O3 S

InChI:

InChI=1S/C16H20IN3O3S/c1-20(2)14-7-3-6-13-12(14)5-4-8-15(13)24(22,23)19-10-9-18-16(21)11-17/h3-8,19H,9-11H2,1-2H3,(H,18,21)

InChIKey:

QDHGMMDEGVINBU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCNC(=O)CI
ACDLabs 10.04	ICC(=O)NCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
OpenEye OEToolkits 1.6.1	CN(C)c1cccc2c1cccc2S(=O)(=O)NCCNC(=O)CI

Name:

N-[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL]SULFONYL}AMINO)ETHYL]-2-IODOACETAMIDE

ZINC:

ZINC000058633599

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).