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BioLiP

PDB CCD ID: 572
Number of entries in BioLiP: 4
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO
ACDLabs 10.04O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C
CACTVS 3.341CN(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, Peter L 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).

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