SEQ2FUN

BioLiP

PDB CCD ID: E9F
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N6 O2 S
InChI: InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1
InChIKey: NQNZWWHMAAZKNQ-JYCIKRDWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)(=N)=O)c4ccnc5[nH]ccc45
CACTVS 3.385C[CH]1COCCN1c2nc(cc(n2)C3(CC3)[S](C)(=N)=O)c4ccnc5[nH]ccc45
OpenEye OEToolkits 2.0.7CC1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)c4ccnc5c4cc[nH]5
ACDLabs 12.01CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)c4ccnc5c4cc[nH]5
Name:4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
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).