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BioLiP

PDB CCD ID: M60
Number of entries in BioLiP: 0
Chemical formula: C32 H41 N5 O11
InChI: InChI=1S/C32H41N5O11/c1-20(2)28(35-29(44)23(13-14-26(40)41)34-32(47)48-19-22-11-7-4-8-12-22)31(46)36-37(18-27(42)43)25(39)17-24(38)30(45)33-16-15-21-9-5-3-6-10-21/h3-12,20,23-24,28,38H,13-19H2,1-2H3,(H,33,45)(H,34,47)(H,35,44)(H,36,46)(H,40,41)(H,42,43)/t23-,24-,28-/m0/s1
InChIKey: WAYWBQVKFMZBCU-QONNDPFASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[C@H](O)C(=O)NCCc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NN(CC(=O)O)C(=O)CC(C(=O)NCCc1ccccc1)O)NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2
CACTVS 3.370CC(C)[CH](NC(=O)[CH](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)NN(CC(O)=O)C(=O)C[CH](O)C(=O)NCCc2ccccc2
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)NN(CC(=O)O)C(=O)C[C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc2ccccc2
ACDLabs 12.01O=C(NCCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(=O)O)C(C)C)CC(=O)O
Name:(4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid;
Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph
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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