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BioLiP

PDB CCD ID: UAY
Number of entries in BioLiP: 2
Chemical formula: C13 H8 N2 O2 S
InChI: InChI=1S/C13H8N2O2S/c14-10-11-8(12(16)15-13(10)17)6-9(18-11)7-4-2-1-3-5-7/h1-6,14H,(H,15,16,17)/b14-10-
InChIKey: CQHAROORCYWRRH-UVTDQMKNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N=C1C(=O)NC(=O)c2cc(sc12)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc3c(s2)C(=N)C(=O)NC3=O
OpenEye OEToolkits 2.0.7[H]/N=C\1/c2c(cc(s2)c3ccccc3)C(=O)NC1=O
ACDLabs 12.01c1(ccccc1)c3sc\2c(C(NC(C/2=N)=O)=O)c3
Name:7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
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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