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BioLiP

PDB CCD ID: A78
Number of entries in BioLiP: 2
Chemical formula: C44 H60 N8 O5
InChI: InChI=1S/C44H58N8O5/c1-30(2)39(49-43(56)51(5)28-34-21-13-15-23-45-34)41(54)47-36(25-32-17-9-7-10-18-32)27-38(53)37(26-33-19-11-8-12-20-33)48-42(55)40(31(3)4)50-44(57)52(6)29-35-22-14-16-24-46-35/h7-24,30-31,36-40,53H,25-29H2,1-6H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)/p+2/t36-,37-,38-,39-,40-/m0/s1
InChIKey: KTXGTJRUYOGULA-HECCNADXSA-P
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[CH](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)[CH](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4
CACTVS 3.341CC(C)[C@H](NC(=O)N(C)Cc1cccc[nH+]1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)N(C)Cc3cccc[nH+]3)C(C)C)Cc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)CC(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4
ACDLabs 10.04O=C(N(Cc1[nH+]cccc1)C)NC(C(=O)NC(Cc2ccccc2)CC(O)C(NC(=O)C(NC(=O)N(C)Cc3[nH+]cccc3)C(C)C)Cc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3cccc[nH+]3)O)NC(=O)N(C)Cc4cccc[nH+]4
Name:N-{1-BENZYL-3-HYDROXY-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
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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