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BioLiP

PDB CCD ID: TM8
Number of entries in BioLiP: 1
Chemical formula: C33 H34 N2 O5 S
InChI: InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
InChIKey: RLNXSKBHINXQAP-VEEOACQBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4
CACTVS 3.385O=C(N[CH](Cc1ccccc1)C(=O)N[CH](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CCS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)OCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CCS(=O)(=O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc4ccccc4
CACTVS 3.385O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc4ccccc4
Name:Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
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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