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BioLiP

PDB CCD ID: BD7
Number of entries in BioLiP: 1
Chemical formula: C33 H36 N6 O7
InChI: InChI=1S/C33H36N6O7/c1-39(32(43)28(18-25-19-34-21-35-25)37-33(44)46-20-24-10-6-3-7-11-24)29(17-22-8-4-2-5-9-22)31(42)36-27(30(41)38-45)16-23-12-14-26(40)15-13-23/h2-15,19,21,27-29,40,45H,16-18,20H2,1H3,(H,34,35)(H,36,42)(H,37,44)(H,38,41)/t27-,28-,29-/m0/s1
InChIKey: SEPJJYNYJOZSET-AWCRTANDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)NO)C(=O)[C@H](Cc3cnc[nH]3)NC(=O)OCc4ccccc4
CACTVS 3.341CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NO)C(=O)[CH](Cc3[nH]cnc3)NC(=O)OCc4ccccc4
ACDLabs 10.04O=C(NO)C(NC(=O)C(N(C(=O)C(NC(=O)OCc1ccccc1)Cc2cncn2)C)Cc3ccccc3)Cc4ccc(O)cc4
CACTVS 3.341CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NO)C(=O)[C@H](Cc3[nH]cnc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CN(C(Cc1ccccc1)C(=O)NC(Cc2ccc(cc2)O)C(=O)NO)C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4
Name:N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tyrosinamide
ChEMBL: CHEMBL1075800
ZINC: ZINC000049863840
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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