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BioLiP

PDB CCD ID: XSI
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N5 O6 S
InChI: InChI=1S/C21H23N5O6S/c22-21-25-17(29)13-9-12(33-19(13)26-21)4-2-1-3-11-5-6-14(23-10-11)18(30)24-15(20(31)32)7-8-16(27)28/h5-6,9-10,15H,1-4,7-8H2,(H,24,30)(H,27,28)(H,31,32)(H3,22,25,26,29)/t15-/m0/s1
InChIKey: BKEFFQOOMQZMDH-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ncc1CCCCc2cc3c(s2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cn1)CCCCc1cc2C(=O)NC(N)=Nc2s1
CACTVS 3.385NC1=Nc2sc(CCCCc3ccc(nc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cc2C(=O)N1
Name:N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]pyridine-2-carbonyl}-L-glutamic 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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