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BioLiP

PDB CCD ID: IRR
Number of entries in BioLiP: 1
Chemical formula: C21 H35 N3 O5
InChI: InChI=1S/C21H35N3O5/c1-4-5-14-9-16(14)12-29-21(28)24-18(8-13(2)3)20(27)23-17(11-25)10-15-6-7-22-19(15)26/h11,13-18H,4-10,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,28)/t14-,15+,16+,17+,18+/m1/s1
InChIKey: JXXLXBAHHCCJDG-FPSMNIFISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O
ACDLabs 12.01CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C=O
CACTVS 3.385CCC[CH]1C[CH]1COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)C=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCC[C@@H]1C[C@H]1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
Name:N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide
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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