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BioLiP

PDB CCD ID: U7W
Number of entries in BioLiP: 1
Chemical formula: C16 H16 N4 O S
InChI: InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m0/s1
InChIKey: IIZZXFYIZNJNIS-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
CACTVS 3.385C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
OpenEye OEToolkits 2.0.7C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3
OpenEye OEToolkits 2.0.7CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3
Name:2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone
ZINC: ZINC000054748646
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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