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BioLiP

PDB CCD ID: OEW
Number of entries in BioLiP: 1
Chemical formula: C30 H43 N5 O7
InChI: InChI=1S/C30H43N5O7/c1-30(2,3)42-29(41)34-21-10-7-15-35(28(21)40)23(16-18-8-5-4-6-9-18)26(38)33-22(17-19-13-14-31-25(19)37)24(36)27(39)32-20-11-12-20/h7,10,14-15,18-20,22-24,36H,4-6,8-9,11-13,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,41)/t19-,22-,23-,24+/m0/s1
InChIKey: SFLPCGWJLKRMNL-ZNEWLNCYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@H](C(=O)NC4CC4)O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CCCCC2)C(=O)NC(CC3CC=NC3=O)C(C(=O)NC4CC4)O
CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)C(=O)NC4CC4)C1=O
CACTVS 3.385CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CC=NC3=O)[C@@H](O)C(=O)NC4CC4)C1=O
Name:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate;
Tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-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
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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