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BioLiP

PDB CCD ID: BJC
Number of entries in BioLiP: 3
Chemical formula: C35 H51 N3 O3
InChI: InChI=1S/C35H51N3O3/c1-25(2)28-15-10-14-27(20-28)23-36-24-32(39)31(21-26-12-6-5-7-13-26)37-34(41)29-16-11-17-30(22-29)35(3,4)38-19-9-8-18-33(38)40/h5-7,10,12-15,20,25,29-32,36,39H,8-9,11,16-19,21-24H2,1-4H3,(H,37,41)/t29-,30+,31+,32-/m1/s1
InChIKey: MFPZDLDVZIAMTN-OKDNLZPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)c1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)[CH]3CCC[CH](C3)C(C)(C)N4CCCCC4=O)c1
CACTVS 3.352CC(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)c1
OpenEye OEToolkits 1.7.0CC(C)c1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CCC[C@@H](C3)C(C)(C)N4CCCCC4=O)O
OpenEye OEToolkits 1.7.0CC(C)c1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3CCCC(C3)C(C)(C)N4CCCCC4=O)O
Name:(1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy l]cyclohexanecarboxamide;
(1R,3S)-3-[1-Methyl-1-(2-oxo-piperidin-1-yl)-ethyl]-cyclohexanecarboxylic acid [(1S,2R)-1-benzyl-2-hydroxy-3-(3-isopropyl-benzylamino)-propyl]-amide
ZINC: ZINC000044460281
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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