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BioLiP

PDB CCD ID: ISG
Number of entries in BioLiP: 2
Chemical formula: C24 H33 N3 O5
InChI: InChI=1S/C24H33N3O5/c1-15(2)10-21(23(30)26-19(13-28)11-17-8-9-25-22(17)29)27-24(31)32-14-18-12-20(18)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18-,19-,20-,21-/m0/s1
InChIKey: HUKBDAJESLCQRJ-SXYSDOLCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC[C@@H]2C[C@H]2c3ccccc3
CACTVS 3.385CC(C)C[C@H](NC(=O)OC[C@@H]1C[C@H]1c2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O
CACTVS 3.385CC(C)C[CH](NC(=O)OC[CH]1C[CH]1c2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCC2CC2c3ccccc3
ACDLabs 12.01CC(C)CC(NC(=O)OCC1CC1c1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
Name:N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]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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