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BioLiP

PDB CCD ID: 08R
Number of entries in BioLiP: 2
Chemical formula: C21 H30 N4 O2
InChI: InChI=1S/C21H30N4O2/c1-15-9-18(25-21(22)10-15)11-17-13-24-14-20(17)27-8-7-23-12-16-5-3-4-6-19(16)26-2/h3-6,9-10,17,20,23-24H,7-8,11-14H2,1-2H3,(H2,22,25)/t17-,20+/m0/s1
InChIKey: CNZPKQOAIMARQF-FXAWDEMLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3OC
ACDLabs 12.01O(CCNCc1ccccc1OC)C2C(CNC2)Cc3nc(N)cc(c3)C
OpenEye OEToolkits 1.7.2Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3OC
CACTVS 3.370COc1ccccc1CNCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3
CACTVS 3.370COc1ccccc1CNCCO[C@@H]2CNC[C@@H]2Cc3cc(C)cc(N)n3
Name:6-{[(3S,4S)-4-{2-[(2-methoxybenzyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
ChEMBL: CHEMBL1956739
ZINC: ZINC000073309992
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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