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BioLiP

PDB CCD ID: Z1I
Number of entries in BioLiP: 1
Chemical formula: C21 H31 Cl F N5 O2
InChI: InChI=1S/C21H31ClFN5O2/c1-13-9-27(10-14(2)26(13)3)21(30)28-11-15(8-24)6-16(12-28)20(29)25-17-4-5-18(22)19(23)7-17/h4-5,7,13-16H,6,8-12,24H2,1-3H3,(H,25,29)/t13-,14+,15-,16-/m0/s1
InChIKey: HRIQFADDJYTHCU-FZKCQIBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CN
ACDLabs 12.01CC1CN(CC(C)N1C)C(=O)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
CACTVS 3.385C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
OpenEye OEToolkits 2.0.7CC1CN(CC(N1C)C)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN
CACTVS 3.385C[CH]1CN(C[CH](C)N1C)C(=O)N2C[CH](CN)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
Name:(3S,5S)-5-(aminomethyl)-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)(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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