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BioLiP

PDB CCD ID: BD9
Number of entries in BioLiP: 1
Chemical formula: C40 H55 N9 O5
InChI: InChI=1S/C40H55N9O5/c1-3-4-5-6-7-8-9-10-14-37(51)46-34(23-31-25-41-27-44-31)38(52)47-35(24-32-26-42-28-45-32)39(53)48-36(22-29-15-17-33(50)18-16-29)40(54)49(2)21-19-30-13-11-12-20-43-30/h11-13,15-18,20,25-28,34-36,50H,3-10,14,19,21-24H2,1-2H3,(H,41,44)(H,42,45)(H,46,51)(H,47,52)(H,48,53)/t34-,35-,36-/m0/s1
InChIKey: XTWPUBVVNIJMOQ-KVBYWJEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCC(=O)N[CH](Cc1[nH]cnc1)C(=O)N[CH](Cc2c[nH]cn2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4
CACTVS 3.341CCCCCCCCCCC(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)CCc4ccccn4
OpenEye OEToolkits 1.5.0CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N(C)CCc4ccccn4
ACDLabs 10.04O=C(N(CCc1ncccc1)C)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCCCCCC)Cc2cncn2)Cc3ncnc3)Cc4ccc(O)cc4
Name:N-undecanoyl-L-histidyl-L-histidyl-N-methyl-N-(2-pyridin-2-ylethyl)-L-tyrosinamide
ChEMBL: CHEMBL1075863
ZINC: ZINC000049778098
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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