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BioLiP

PDB CCD ID: 40I
Number of entries in BioLiP: 1
Chemical formula: C24 H36 N4 O6
InChI: InChI=1S/C24H36N4O6/c1-14(2)11-18(22(31)26-17(13-29)12-16-7-5-9-25-21(16)30)27-24(33)20(15(3)4)28-23(32)19-8-6-10-34-19/h6,8,10,13-18,20H,5,7,9,11-12H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)(H,28,32)/t16-,17-,18-,20-/m0/s1
InChIKey: BLZXYDNCPITFHC-JPLJXNOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1occc1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)c2ccco2
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)c2ccco2
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1occc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O
Name:N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
ChEMBL: CHEMBL5175884
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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