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BioLiP

PDB CCD ID: B9L
Number of entries in BioLiP: 4
Chemical formula: C21 H25 N3 O2
InChI: InChI=1S/C21H25N3O2/c1-22-20(11-15-7-3-2-4-8-15)21(26)24-17(14-25)12-16-13-23-19-10-6-5-9-18(16)19/h2-10,13,17,20,22-23,25H,11-12,14H2,1H3,(H,24,26)/t17-,20-/m0/s1
InChIKey: KYNKFSNOGATNQP-PXNSSMCTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)CO
ACDLabs 12.01N(C(C(=O)NC(Cc2c1c(cccc1)nc2)CO)Cc3ccccc3)C
CACTVS 3.385CN[CH](Cc1ccccc1)C(=O)N[CH](CO)Cc2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.6CNC(Cc1ccccc1)C(=O)NC(Cc2c[nH]c3c2cccc3)CO
CACTVS 3.385CN[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23
Name:N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-Nalpha-methyl-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).
  • 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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