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BioLiP

PDB CCD ID: QJ8
Number of entries in BioLiP: 5
Chemical formula: C19 H27 N5 O2
InChI: InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1
InChIKey: NUKSCYDKRQJOFO-WMLDXEAASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H]2C[C@H](CN2)OCc3cc(cc(n3)N)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC2CC(CN2)OCc3cc(cc(n3)N)C
CACTVS 3.385Cc1cc(N)nc(COC[CH]2C[CH](CN2)OCc3cc(C)cc(N)n3)c1
CACTVS 3.385Cc1cc(N)nc(COC[C@@H]2C[C@H](CN2)OCc3cc(C)cc(N)n3)c1
Name:6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
ChEMBL: CHEMBL3109186
ZINC: ZINC000095921101
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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