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BioLiP

PDB CCD ID: T6Q
Number of entries in BioLiP: 3
Chemical formula: C23 H26 N8 O S
InChI: InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)
InChIKey: DZHBFQMOLIUZMP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N
OpenEye OEToolkits 1.9.2Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N
ACDLabs 12.01O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C
Name:2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL2348651
ZINC: ZINC000095603671
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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