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BioLiP

PDB CCD ID: LN2
Number of entries in BioLiP: 2
Chemical formula: C28 H25 F N2 O5
InChI: InChI=1S/C28H25FN2O5/c1-16(28(35)36)30-26(33)25(31-15-21-5-3-4-6-22(21)27(31)34)13-18-7-9-19(10-8-18)23-14-20(17(2)32)11-12-24(23)29/h3-12,14,16,25H,13,15H2,1-2H3,(H,30,33)(H,35,36)/t16-,25-/m0/s1
InChIKey: TXGHAFIFHKHLOM-LMKMVOKYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O
OpenEye OEToolkits 2.0.7CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2cc(ccc2F)C(=O)C)N3Cc4ccccc4C3=O
CACTVS 3.385C[CH](NC(=O)[CH](Cc1ccc(cc1)c2cc(ccc2F)C(C)=O)N3Cc4ccccc4C3=O)C(O)=O
Name:(2~{S})-2-[[(2~{S})-3-[4-(5-ethanoyl-2-fluoranyl-phenyl)phenyl]-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanoyl]amino]propanoic 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)(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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