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BioLiP

PDB CCD ID: 3NW
Number of entries in BioLiP: 1
Chemical formula: C24 H34 N8 O S
InChI: InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)
InChIKey: JQWPDTBHOVYRPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCNC(=O)NCc1ccccc1c2cc(nc(NCCN(C)C)n2)c3sc(NC(C)C)nc3
OpenEye OEToolkits 1.7.0CCNC(=O)NCc1ccccc1c2cc(nc(n2)NCCN(C)C)c3cnc(s3)NC(C)C
ACDLabs 12.01O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C
Name:1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea
ChEMBL: CHEMBL1230171
ZINC: ZINC000058650329
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)(download the PDF file).
  • 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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