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BioLiP

PDB CCD ID: 22X
Number of entries in BioLiP: 6
Chemical formula: C28 H45 Cl N4 O3
InChI: InChI=1S/C28H45ClN4O3/c1-21(34)31-15-8-14-28(36,23-11-6-13-25(29)18-23)24-12-7-16-33(20-24)27(35)32-26(19-30-2)17-22-9-4-3-5-10-22/h6,11,13,18,22,24,26,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,26+,28-/m1/s1
InChIKey: PPGUIDOUTGLYCO-MAARLIENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NCCC[C@@](c1cccc(c1)Cl)([C@@H]2CCCN(C2)C(=O)N[C@@H](CC3CCCCC3)CNC)O
CACTVS 3.352CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.0CC(=O)NCCCC(c1cccc(c1)Cl)(C2CCCN(C2)C(=O)NC(CC3CCCCC3)CNC)O
CACTVS 3.352CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCNC(C)=O)c3cccc(Cl)c3
Name:(3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
ChEMBL: CHEMBL589399
ZINC: ZINC000044460345
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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