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BioLiP

PDB CCD ID: 8VL
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Br N2 O3
InChI: InChI=1S/C24H21BrN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
InChIKey: MCJIJRUBPRBSIT-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(c2c1cccc2)Br)C(=O)Nc3cc(ccc3CCCC(=O)O)C#N
CACTVS 3.385C[C@@H](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
CACTVS 3.385C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(Br)c3ccccc23
Name:4-[2-[[(2R)-2-(4-bromanylnaphthalen-1-yl)propanoyl]amino]-4-cyano-phenyl]butanoic acid
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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