SEQ2FUN

BioLiP

PDB CCD ID: R9U
Number of entries in BioLiP: 1
Chemical formula: C16 H16 F N5 O4 S
InChI: InChI=1S/C16H16FN5O4S/c1-27(24,25)21-16(23)12-7-22(4-5-26-12)15-13-10-3-2-9(17)6-11(10)20-14(13)18-8-19-15/h2-3,6,8,12H,4-5,7H2,1H3,(H,21,23)(H,18,19,20)/t12-/m1/s1
InChIKey: NESBXOSECIYAHI-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)NC(=O)C1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385C[S](=O)(=O)NC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7CS(=O)(=O)NC(=O)[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385C[S](=O)(=O)NC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01CS(=O)(=O)NC(=O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
Name:(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-N-(methanesulfonyl)morpholine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).