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BioLiP

PDB CCD ID: 7VB
Number of entries in BioLiP: 2
Chemical formula: C26 H38 N4 O6
InChI: InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,17,19-22,31H,1,10-15H2,2-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
InChIKey: BYTYQUJNXNJHDG-CMOCDZPBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@@H](CC(=C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2
CACTVS 3.385CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)=C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
CACTVS 3.385CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)=C)C(=O)N[CH](CO)C[CH]2CCNC2=O
ACDLabs 12.01CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=C)C)C(=O)NC(CC1CCNC1=O)CO
Name:N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide
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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