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BioLiP

PDB CCD ID: YU8
Number of entries in BioLiP: 1
Chemical formula: C26 H28 F N3 O6 S
InChI: InChI=1S/C26H28FN3O6S/c1-14(30-13-26(36-25(30)33)9-15(10-26)11-28)18-4-3-5-19-21(23(24(31)32)29-22(18)19)16-6-7-17(20(27)8-16)12-37(2,34)35/h3-8,14-15,29H,9-13,28H2,1-2H3,(H,31,32)/t14-,15-,26+/m0/s1
InChIKey: MBYRZQDWQTWLAQ-FLDNJWGVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O
CACTVS 3.385C[C@H](N1C[C@@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
CACTVS 3.385C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CC(C5)CN)OC4=O
Name:7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-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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