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BioLiP

PDB CCD ID: MFL
Number of entries in BioLiP: 2
Chemical formula: C25 H37 N5 O7
InChI: InChI=1S/C25H37N5O7/c1-25(2,3)37-24(36)29-16-6-5-11-30(23(16)35)18(12-14-7-8-14)21(33)28-17(19(31)22(34)26-4)13-15-9-10-27-20(15)32/h5-6,11,14-15,17-19,31H,7-10,12-13H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,29,36)/t15-,17-,18-,19+/m0/s1
InChIKey: GYAZATSRBWQIIG-DSLXNQLJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O
CACTVS 3.385CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O
Name:tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate;
MG-100 inhibitor (covalently bound to protein)
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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