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BioLiP

PDB CCD ID: Q13
Number of entries in BioLiP: 5
Chemical formula: C18 H27 N5 O2
InChI: InChI=1S/C18H27N5O2/c1-11-4-14(22-17(20)6-11)8-24-10-16(19)13(3)25-9-15-5-12(2)7-18(21)23-15/h4-7,13,16H,8-10,19H2,1-3H3,(H2,20,22)(H2,21,23)/t13-,16-/m0/s1
InChIKey: BGQWILAWEWZMTG-BBRMVZONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH](OCc1cc(C)cc(N)n1)[CH](N)COCc2cc(C)cc(N)n2
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC(C(C)OCc2cc(cc(n2)N)C)N
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COC[C@@H]([C@H](C)OCc2cc(cc(n2)N)C)N
ACDLabs 12.01n1c(N)cc(cc1COCC(N)C(OCc2nc(N)cc(c2)C)C)C
CACTVS 3.370C[C@H](OCc1cc(C)cc(N)n1)[C@@H](N)COCc2cc(C)cc(N)n2
Name:6,6'-{[(2S,3S)-2-aminobutane-1,3-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
ChEMBL: CHEMBL2430150
ZINC: ZINC000095921099
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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