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BioLiP

PDB CCD ID: ZNF
Number of entries in BioLiP: 1
Chemical formula: C20 H28 Cl F N4 O2
InChI: InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1
InChIKey: GQUONMSREALCFW-ZNMIVQPWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
OpenEye OEToolkits 2.0.7CC1CN(CC(N1C)C)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl
CACTVS 3.385C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
CACTVS 3.385C[CH]1CN(C[CH](C)N1C)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
Name:(3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-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).
  • 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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