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BioLiP

PDB CCD ID: ZKC
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O5
InChI: InChI=1S/C22H28N4O5/c1-22(2,3)31-21(29)24-17-7-4-6-16(14-17)15-23-20(28)26-11-9-25(10-12-26)19(27)18-8-5-13-30-18/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,28)(H,24,29)
InChIKey: BHKADWPHBGQYGQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NCc1cccc(NC(=O)OC(C)(C)C)c1)c1ccco1
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)Nc1cccc(c1)CNC(=O)N2CCN(CC2)C(=O)c3ccco3
CACTVS 3.385CC(C)(C)OC(=O)Nc1cccc(CNC(=O)N2CCN(CC2)C(=O)c3occc3)c1
Name:tert-butyl [3-({[4-(furan-2-carbonyl)piperazine-1-carbonyl]amino}methyl)phenyl]carbamate
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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