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BioLiP

PDB CCD ID: ESY
Number of entries in BioLiP: 2
Chemical formula: C32 H43 N3 O8
InChI: InChI=1S/C32H43N3O8/c1-4-22(2)26(19-36)28(37)30(39)33-18-12-11-17-27(31(40)42-20-24-13-7-5-8-14-24)35-29(38)23(3)34-32(41)43-21-25-15-9-6-10-16-25/h5-10,13-16,19,22-23,26-28,37H,4,11-12,17-18,20-21H2,1-3H3,(H,33,39)(H,34,41)(H,35,38)/t22-,23-,26-,27-,28+/m0/s1
InChIKey: ODPOWFGUTQNCGV-RIBUPYHESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)C(C=O)C(C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(C)NC(=O)OCc2ccccc2)O
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@H](C=O)[C@H](C(=O)NCCCC[C@@H](C(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc2ccccc2)O
CACTVS 3.341CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2
CACTVS 3.341CC[CH](C)[CH](C=O)[CH](O)C(=O)NCCCC[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2
ACDLabs 10.04O=CC(C(C)CC)C(O)C(=O)NCCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(=O)OCc2ccccc2)C
Name:benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate
ZINC: ZINC000058631544
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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