BioLiP

PDB

BioLiP

PDB CCD ID:

572

Number of entries in BioLiP:

Chemical formula:

C11 H19 N5 O3 S

InChI:

InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3

InChIKey:

XDTHNROWHAAVPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO
ACDLabs 10.04	O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C
CACTVS 3.341	CN(C)[S](=O)(=O)N1CCN(CC1)c2ccnc(CO)n2

Name:

4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE;
CP-166572;
2-HYDROXYMETHYL-4-(4-N,N-DIMETHYLAMINOSULFONYL-1-PIPERAZINO)-PYRIMIDINE

ChEMBL:

CHEMBL90488

DrugBank:

DB04478

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).