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BioLiP Library

PDB CCD ID: 7S7
Number of entries in BioLiP: 2
Chemical formula: C22 H28 N6
InChI: InChI=1S/C22H28N6/c1-14-8-18(27-21(24)10-14)7-6-17-4-3-5-20(26-17)16(13-23)12-19-9-15(2)11-22(25)28-19/h3-5,8-11,16H,6-7,12-13,23H2,1-2H3,(H2,24,27)(H2,25,28)/t16-/m1/s1
InChIKey: HDTLSUGSWFASAI-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(n2)C(Cc3cc(cc(n3)N)C)CN
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(n2)[C@H](Cc3cc(cc(n3)N)C)CN
ACDLabs 12.01n1c(N)cc(cc1CCc2nc(ccc2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(n2)[CH](CN)Cc3cc(C)cc(N)n3)c1
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(n2)[C@@H](CN)Cc3cc(C)cc(N)n3)c1
Name:6-(3-amino-2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)propyl)-4-methylpyridin-2-amine
ZINC: ZINC000098208580
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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