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BioLiP

PDB CCD ID: 4T5
Number of entries in BioLiP: 2
Chemical formula: C17 H25 N7
InChI: InChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13-
InChIKey: TUBDCTXNBUJRCI-AULYBMBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CC[C@@H](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2
OpenEye OEToolkits 1.9.2c1cnc(nc1Nc2cc(n[nH]2)C3CC3)NCC4CCC(CC4)N
CACTVS 3.385N[CH]1CC[CH](CC1)CNc2nccc(Nc3[nH]nc(c3)C4CC4)n2
ACDLabs 12.01n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4
Name:N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
ChEMBL: CHEMBL3580962
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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