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BioLiP

PDB CCD ID: LIY
Number of entries in BioLiP: 2
Chemical formula: C25 H31 N5 O
InChI: InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
InChIKey: UOYVKYJWAXJTTE-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(CC3)c4ccccc4)CCCOC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N([C@@H](CC3)c4ccccc4)CCCOC
ACDLabs 10.04n4c(c(c1ccc3c(c1)N(C(c2ccccc2)CC3)CCCOC)c(nc4N)N)CC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3CC[CH](N(CCCOC)c3c2)c4ccccc4
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3CC[C@H](N(CCCOC)c3c2)c4ccccc4
Name:6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE
DrugBank: DB08099
ZINC: ZINC000014966595
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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