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BioLiP

PDB CCD ID: H2Q
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N3 O6 S
InChI: InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1
InChIKey: ROJCZRUQKASCDT-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C
OpenEye OEToolkits 2.0.6C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C
CACTVS 3.385C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O
Name:(2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
ChEMBL: CHEMBL4448404
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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