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BioLiP

PDB CCD ID: 7W5
Number of entries in BioLiP: 1
Chemical formula: C28 H44 N4 O6
InChI: InChI=1S/C28H44N4O6/c1-27(2,3)15-21(24(35)30-20(16-33)14-19-12-13-29-23(19)34)31-25(36)22(28(4,5)6)32-26(37)38-17-18-10-8-7-9-11-18/h7-11,19-22,33H,12-17H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t19-,20-,21-,22+/m0/s1
InChIKey: BMXUTPCWTPHBMF-MYGLTJDJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)(C)C)NC(=O)OCc2ccccc2
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)OCc2ccccc2
CACTVS 3.385CC(C)(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
Name:N-[(benzyloxy)carbonyl]-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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