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BioLiP

PDB CCD ID: 7VQ
Number of entries in BioLiP: 2
Chemical formula: C27 H36 N4 O7
InChI: InChI=1S/C27H36N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,17,19-20,22-23,32H,10-11,13-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1
InChIKey: HGSMCFBUHVKHTG-SQOUVECCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(Cc1ccco1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
CACTVS 3.385CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2occc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
CACTVS 3.385CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2occc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1ccco1
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@@H](Cc1ccco1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3
Name:N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
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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