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BioLiP

PDB CCD ID: VRJ
Number of entries in BioLiP: 1
Chemical formula: C26 H27 F N2 O5 S
InChI: InChI=1S/C26H27FN2O5S/c1-26(2,3)35(32,33)29-25(31)20-10-8-18(27)14-22(20)16-7-9-21-23(13-16)34-15-17(24(21)30)12-19-6-4-5-11-28-19/h4-11,13-14,17,24,30H,12,15H2,1-3H3,(H,29,31)/t17-,24+/m0/s1
InChIKey: DJXXSNJFTPBZSH-BXKMTCNYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OCC(C3O)Cc4ccccn4)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[C@H](O)[C@H](COc3c2)Cc4ccccn4
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)NC(=O)c1ccc(cc1c2ccc3c(c2)OC[C@@H]([C@H]3O)Cc4ccccn4)F
ACDLabs 12.01O=S(=O)(C(C)(C)C)NC(=O)c4c(c3ccc1c(OCC(C1O)Cc2ccccn2)c3)cc(cc4)F
CACTVS 3.385CC(C)(C)[S](=O)(=O)NC(=O)c1ccc(F)cc1c2ccc3[CH](O)[CH](COc3c2)Cc4ccccn4
Name:N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
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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