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BioLiP

PDB CCD ID: XMN
Number of entries in BioLiP: 1
Chemical formula: C22 H24 F N3 O4
InChI: InChI=1S/C22H24FN3O4/c1-11(2)14-4-3-5-15-18(20(22(29)30)26-19(14)15)12-6-7-13(16(23)8-12)9-25-21(28)17(24)10-27/h3-8,11,17,26-27H,9-10,24H2,1-2H3,(H,25,28)(H,29,30)/t17-/m0/s1
InChIKey: BNXITUVWUNJYBN-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)[C@H](CO)N)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[C@@H](N)CO)c(F)c3
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CNC(=O)C(CO)N)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CNC(=O)[CH](N)CO)c(F)c3
Name:3-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-3-fluoranyl-phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic 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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