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BioLiP Library

PDB CCD ID: ZK0
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O2
InChI: InChI=1S/C21H30N4O2/c1-14-21(5,6)16-13-15(7-8-17(16)22-14)18(26)24-9-11-25(12-10-24)19(27)23-20(2,3)4/h7-8,13H,9-12H2,1-6H3,(H,23,27)
InChIKey: ZJOHJOMXKQVDCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC(C)(C)C)N1CCN(CC1)C(=O)c1ccc2N=C(C)C(C)(C)c2c1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CC1=Nc2ccc(cc2C1(C)C)C(=O)N3CCN(CC3)C(=O)NC(C)(C)C
Name:N-tert-butyl-4-(2,3,3-trimethyl-3H-indole-5-carbonyl)piperazine-1-carboxamide
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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