BioLiP

PDB

BioLiP

PDB CCD ID:

WB6

Number of entries in BioLiP:

Chemical formula:

C10 H18 Cl N3 O2 S

InChI:

InChI=1S/C10H18ClN3O2S/c1-5-6-8(2)14(4)17(15,16)10-9(11)13(3)7-12-10/h7-8H,5-6H2,1-4H3/t8-/m0/s1

InChIKey:

VOTAJWGOUUZPIW-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCC(C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl
CACTVS 3.385	CCC[CH](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
OpenEye OEToolkits 2.0.7	CCC[C@H](C)N(C)S(=O)(=O)c1c(n(cn1)C)Cl
CACTVS 3.385	CCC[C@H](C)N(C)[S](=O)(=O)c1ncn(C)c1Cl
ACDLabs 12.01	Clc1c(ncn1C)S(=O)(=O)N(C)C(C)CCC

Name:

5-chloro-N,1-dimethyl-N-[(2S)-pentan-2-yl]-1H-imidazole-4-sulfonamide

ZINC:

ZINC000035247048

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).