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BioLiP

PDB CCD ID: A76
Number of entries in BioLiP: 2
Chemical formula: C44 H58 N8 O6
InChI: InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38-,39+,40+/m0/s1
InChIKey: QPVWMQXBTCSLCB-RRUVMKMCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
ACDLabs 10.04O=C(N(Cc1ncccc1)C)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)N(C)Cc3ncccc3)C(C)C)Cc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4
CACTVS 3.341CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)N(C)Cc4ccccn4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)N(C)Cc1ccccn1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)N(C)Cc4ccccn4)C(C)C
Name:N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE
ChEMBL: CHEMBL43294
ZINC: ZINC000095541462
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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