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BioLiP

PDB CCD ID: 49L
Number of entries in BioLiP: 2
Chemical formula: C25 H38 N4 O3
InChI: InChI=1S/C25H38N4O3/c1-26-10-11-29(2)18-21-17-27-28-25(21)20-3-5-22(6-4-20)32-24-15-23(16-24)31-14-9-19-7-12-30-13-8-19/h3-6,17,19,23-24,26H,7-16,18H2,1-2H3,(H,27,28)/t23-,24-
InChIKey: QMDKVNSQXPVCRD-RQNOJGIXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNCCN(C)Cc1c[nH]nc1c2ccc(O[CH]3C[CH](C3)OCCC4CCOCC4)cc2
CACTVS 3.385CNCCN(C)Cc1c[nH]nc1c2ccc(O[C@H]3C[C@@H](C3)OCCC4CCOCC4)cc2
ACDLabs 12.01O(CCC1CCOCC1)C4CC(Oc3ccc(c2nncc2CN(CCNC)C)cc3)C4
OpenEye OEToolkits 1.9.2CNCCN(C)Cc1c[nH]nc1c2ccc(cc2)OC3CC(C3)OCCC4CCOCC4
Name:N,N'-dimethyl-N-({3-[4-({trans-3-[2-(tetrahydro-2H-pyran-4-yl)ethoxy]cyclobutyl}oxy)phenyl]-1H-pyrazol-4-yl}methyl)ethane-1,2-diamine
ChEMBL: CHEMBL3589039
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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