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BioLiP

PDB CCD ID: I68
Number of entries in BioLiP: 2
Chemical formula: C25 H47 N5 O5
InChI: InChI=1S/C25H47N5O5/c1-23(2,3)13-17(20(33)27-16(14-31)12-15-10-11-26-19(15)32)28-21(34)18(24(4,5)6)29-22(35)30-25(7,8)9/h15-18,31H,10-14H2,1-9H3,(H,26,32)(H,27,33)(H,28,34)(H2,29,30,35)/t15-,16-,17-,18+/m0/s1
InChIKey: AXOUOMLRYWWRDK-XLAORIBOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C
CACTVS 3.385CC(C)(C)C[CH](NC(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[CH](CO)C[CH]1CCNC1=O
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
ACDLabs 12.01CC(C)(C)NC(=O)NC(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
Name:N-(tert-butylcarbamoyl)-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-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)(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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