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BioLiP

PDB CCD ID: 0PP
Number of entries in BioLiP: 2
Chemical formula: C37 H51 N5 O6
InChI: InChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1
InChIKey: LUQGXGNLGWQNMB-BJPNTFJISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C
OpenEye OEToolkits 1.7.0CCC(CC)NC(=O)CC(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C
CACTVS 3.370CCC(CC)NC(=O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C(C)(C)C
CACTVS 3.370CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C
ACDLabs 12.01O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C
Name:(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide
ZINC: ZINC000026283986
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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