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BioLiP

PDB CCD ID: SM6
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N3 O3 S
InChI: InChI=1S/C19H17N3O3S/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h3-5,7-10,21-22,24H,2,6H2,1H3
InChIKey: CROUIRAPWZHAFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOC(=O)c1c(c2ccncc2s1)NC3=CC4=CCC(=C4C=C3)NO
ACDLabs 12.01O=C(OCC)c2sc1cnccc1c2NC=4C=CC3=C(NO)CC=C3C=4
CACTVS 3.370CCOC(=O)c1sc2cnccc2c1NC3=CC4=CCC(=C4C=C3)NO
Name:ethyl 3-{[1-(hydroxyamino)-2H-inden-5-yl]amino}thieno[2,3-c]pyridine-2-carboxylate
ZINC: ZINC000064744212
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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