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BioLiP

PDB CCD ID: Z7N
Number of entries in BioLiP: 1
Chemical formula: C21 H30 Cl F N4 O3
InChI: InChI=1S/C21H30ClFN4O3/c1-13-8-26(9-14(2)25(13)3)21(30)27-10-15(12-28)6-16(11-27)20(29)24-17-4-5-18(22)19(23)7-17/h4-5,7,13-16,28H,6,8-12H2,1-3H3,(H,24,29)/t13-,14+,15-,16+/m1/s1
InChIKey: ICLRAUCRFDHWBU-QXSJWSMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CN(CC(N1C)C)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CO
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)CO
CACTVS 3.385C[CH]1CN(C[CH](C)N1C)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
CACTVS 3.385C[C@@H]1CN(C[C@H](C)N1C)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
ACDLabs 12.01CC1CN(CC(C)N1C)C(=O)N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1
Name:(3S,5R)-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)-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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