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BioLiP

PDB CCD ID: QK8
Number of entries in BioLiP: 1
Chemical formula: C20 H35 N3 O3
InChI: InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24)/t17-/m0/s1
InChIKey: AQEAWDQQWHVFAX-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCCC(CC1)N2CCC(CC2)C(=O)NC3(CCC3)C
CACTVS 3.385CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3
OpenEye OEToolkits 2.0.7CCOC(=O)N1CCC[C@@H](CC1)N2CCC(CC2)C(=O)NC3(CCC3)C
CACTVS 3.385CCOC(=O)N1CCC[CH](CC1)N2CCC(CC2)C(=O)NC3(C)CCC3
Name:ethyl (4~{S})-4-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]azepane-1-carboxylate
ChEMBL: CHEMBL5314959
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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