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BioLiP

PDB CCD ID: BQ6
Number of entries in BioLiP: 2
Chemical formula: C21 H23 F N4 O4 S
InChI: InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1
InChIKey: PKIDWDVQYYRRMY-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1F)OC[C@H](C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
CACTVS 3.385Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4C3
ACDLabs 12.01N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1F)OCC(C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N
CACTVS 3.385Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4C3
Name:4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
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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