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BioLiP Library

PDB CCD ID: 4T3
Number of entries in BioLiP: 2
Chemical formula: C17 H21 N7 S
InChI: InChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23)
InChIKey: DNTNKJATBLJMII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1csc2c1nc(nc2Nc3cc([nH]n3)C4CC4)N5CCC(CC5)N
CACTVS 3.385NC1CCN(CC1)c2nc(Nc3cc([nH]n3)C4CC4)c5sccc5n2
ACDLabs 12.01c23c(nc(N1CCC(CC1)N)nc2ccs3)Nc5cc(C4CC4)nn5
Name:2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
ChEMBL: CHEMBL3580949
ZINC: ZINC000263620369
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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