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BioLiP

PDB CCD ID: BD6
Number of entries in BioLiP: 1
Chemical formula: C35 H37 N7 O6
InChI: InChI=1S/C35H37N7O6/c1-42(34(45)30(18-26-20-36-22-38-26)40-35(46)48-21-24-12-6-3-7-13-24)31(16-23-10-4-2-5-11-23)33(44)39-29(32(43)41-47)17-25-19-37-28-15-9-8-14-27(25)28/h2-15,19-20,22,29-31,37,47H,16-18,21H2,1H3,(H,36,38)(H,39,44)(H,40,46)(H,41,43)/t29-,30-,31-/m0/s1
InChIKey: PUYLOEIRYPDFJO-CHQNGUEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)[C@H](Cc4cnc[nH]4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0CN(C(Cc1ccccc1)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)NO)C(=O)C(Cc4cnc[nH]4)NC(=O)OCc5ccccc5
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)N(C)C(C(=O)NC(C(=O)NO)Cc3c2ccccc2nc3)Cc4ccccc4)Cc5cncn5
CACTVS 3.341CN([C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[C@H](Cc4[nH]cnc4)NC(=O)OCc5ccccc5
CACTVS 3.341CN([CH](Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)NO)C(=O)[CH](Cc4[nH]cnc4)NC(=O)OCc5ccccc5
Name:N-[(benzyloxy)carbonyl]-L-histidyl-N-methyl-L-phenylalanyl-N-hydroxy-L-tryptophanamide
ChEMBL: CHEMBL1075799
ZINC: ZINC000049780496
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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