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BioLiP

PDB CCD ID: CXW
Number of entries in BioLiP: 2
Chemical formula: C20 H28 N4 O2
InChI: InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
InChIKey: YLQFJYDIDCSGLP-QFBILLFUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3O)c1
CACTVS 3.370Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3O)c1
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3O
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3O
ACDLabs 12.01O(CCNCc1ccccc1O)C2C(CNC2)Cc3nc(N)cc(c3)C
Name:2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
ChEMBL: CHEMBL1956740
ZINC: ZINC000073309995
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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