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BioLiP

PDB CCD ID: 6KZ
Number of entries in BioLiP: 1
Chemical formula: C23 H33 N5 O5
InChI: InChI=1S/C23H33N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-19,29H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-,19+/m0/s1
InChIKey: SEDXNAIXMHPLCI-GBESFXJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C(c1nc(on1)c2ccccc2)O)NC(=O)C(CC(C)C)NC(=O)N3CCOCC3
CACTVS 3.385CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1)[C@@H](O)c2noc(n2)c3ccccc3
ACDLabs 12.01O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(on2)c3ccccc3)CC)CC(C)C
CACTVS 3.385CC[CH](NC(=O)[CH](CC(C)C)NC(=O)N1CCOCC1)[CH](O)c2noc(n2)c3ccccc3
OpenEye OEToolkits 1.9.2CC[C@@H]([C@H](c1nc(on1)c2ccccc2)O)NC(=O)[C@H](CC(C)C)NC(=O)N3CCOCC3
Name:N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
ZINC: ZINC000098208549
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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