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BioLiP

PDB CCD ID: T6I
Number of entries in BioLiP: 1
Chemical formula: C23 H26 F N O3
InChI: InChI=1S/C23H26FNO3/c1-14-7-9-17(10-8-14)21(15(2)23(27)28)25-22(26)20(24)19-12-11-16-5-3-4-6-18(16)13-19/h7-13,15,20-21H,3-6H2,1-2H3,(H,25,26)(H,27,28)/t15-,20+,21+/m1/s1
InChIKey: MQNFGUOKPYSZBX-NQERJWCQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]([C@H](NC(=O)[C@@H](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
CACTVS 3.385C[CH]([CH](NC(=O)[CH](F)c1ccc2CCCCc2c1)c3ccc(C)cc3)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(C(C)C(=O)O)NC(=O)C(c2ccc3c(c2)CCCC3)F
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc3c(c2)CCCC3)F
Name:(2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
ChEMBL: CHEMBL5284493
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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