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BioLiP

PDB CCD ID: 1Q7
Number of entries in BioLiP: 4
Chemical formula: C17 H25 N5 O2
InChI: InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
InChIKey: FVCUZJIKIIWHJD-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)N)C
CACTVS 3.370Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
CACTVS 3.370Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
ACDLabs 12.01n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
Name:6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
ChEMBL: CHEMBL2430144
ZINC: ZINC000095921100
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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