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BioLiP

PDB CCD ID: YSR
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N6 O6 S
InChI: InChI=1S/C26H28N6O6S/c1-14(32-13-18(38-26(32)35)12-31-10-17(28)11-31)19-4-3-5-20-22(24(25(33)34)29-23(19)20)15-6-7-21(16(8-15)9-27)30-39(2,36)37/h3-8,14,17-18,29-30H,10-13,28H2,1-2H3,(H,33,34)/t14-,18?/m0/s1
InChIKey: BOVDUXOTLWXHQC-PIVQAISJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N1C[CH](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
CACTVS 3.385C[C@H](N1C[C@@H](CN2CC(N)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(N[S](C)(=O)=O)c(c5)C#N
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)NS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CN5CC(C5)N
Name:7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-cyano-4-(methylsulfonylamino)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)(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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