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BioLiP

PDB CCD ID: 6IG
Number of entries in BioLiP: 2
Chemical formula: C27 H35 N5 O
InChI: InChI=1S/C27H35N5O/c1-3-23-25(26(31-27(28)30-23)29-15-14-20-9-5-4-6-10-20)22-13-12-21-11-7-16-32(24(21)19-22)17-8-18-33-2/h4-6,9-10,12-13,19H,3,7-8,11,14-18H2,1-2H3,(H3,28,29,30,31)
InChIKey: DGNIHJBLLNEWQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)NCCc2ccccc2)c3ccc4c(c3)N(CCC4)CCCOC
ACDLabs 10.04n3c(c(c1ccc2c(c1)N(CCC2)CCCOC)c(nc3N)NCCc4ccccc4)CC
CACTVS 3.341CCc1nc(N)nc(NCCc2ccccc2)c1c3ccc4CCCN(CCCOC)c4c3
Name:6-ETHYL-5-[1-(3-METHOXYPROPYL)-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]-N~4~-(2-PHENYLETHYL)PYRIMIDINE-2,4-DIAMINE
ZINC: ZINC000024801045
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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