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BioLiP

PDB CCD ID: YUH
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N4 O5
InChI: InChI=1S/C23H24N4O5/c1-12(27-11-23(32-22(27)31)7-13(8-23)9-24)15-3-2-4-16-18(14-5-6-17(28)25-10-14)20(21(29)30)26-19(15)16/h2-6,10,12-13,26H,7-9,11,24H2,1H3,(H,25,28)(H,29,30)/t12-,13-,23-/m0/s1
InChIKey: LLBMGKUHSOANJG-XCMOZONUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4C5=CNC(=O)C=C5
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)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)c4C5=CNC(=O)C=C5
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2C3=CNC(=O)C=C3)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-(6-oxidanylidene-1~{H}-pyridin-3-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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