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BioLiP

PDB CCD ID: 0E9
Number of entries in BioLiP: 2
Chemical formula: C43 H52 N4 O7
InChI: InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
InChIKey: GEANBHANAKKWSL-ZQWQDMLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C
CACTVS 3.352CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)OCc4ccccc4)C(C)C
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C
Name:benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate;
A-74704
ChEMBL: CHEMBL307193
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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