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BioLiP

PDB CCD ID: 2XF
Number of entries in BioLiP: 2
Chemical formula: C21 H29 Cl2 N3 O3
InChI: InChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
InChIKey: VPHFZAIDKCROMZ-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CNC[CH](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC1CC(CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@H]1C[C@H](CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
ACDLabs 12.01Clc1cccc(c1Cl)CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C3CC3
Name:tert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
ChEMBL: CHEMBL3318932
ZINC: ZINC000146548910
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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