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BioLiP Library

PDB CCD ID: BD8
Number of entries in BioLiP: 1
Chemical formula: C43 H57 N7 O5
InChI: InChI=1S/C43H57N7O5/c1-3-4-5-6-7-8-9-13-19-40(52)47-38(29-35-30-44-31-46-35)42(54)48-37(27-32-16-11-10-12-17-32)41(53)49-39(28-33-20-22-36(51)23-21-33)43(55)50(2)26-24-34-18-14-15-25-45-34/h10-12,14-18,20-23,25,30-31,37-39,51H,3-9,13,19,24,26-29H2,1-2H3,(H,44,46)(H,47,52)(H,48,54)(H,49,53)/t37-,38-,39-/m0/s1
InChIKey: KGRSUMUKTYCXCP-IGMOWHQGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4
CACTVS 3.341CCCCCCCCCCC(=O)N[CH](Cc1c[nH]cn1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4
ACDLabs 10.04O=C(N(CCc1ncccc1)C)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCCCCCC)Cc2ncnc2)Cc3ccccc3)Cc4ccc(O)cc4
CACTVS 3.341CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4
Name:N-undecanoyl-L-histidyl-L-phenylalanyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide
ChEMBL: CHEMBL1075859
ZINC: ZINC000049778051
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)(download the PDF file).
  • 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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