SEQ2FUN

BioLiP

PDB CCD ID: XWV
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N5 O2 S
InChI: InChI=1S/C22H25N5O2S/c1-15-14-29-11-10-27(15)20-12-19(22(7-8-22)30(2,23)28)25-21(26-20)18-5-3-4-16-13-24-9-6-17(16)18/h3-6,9,12-13,15,23H,7-8,10-11,14H2,1-2H3/t15-,30-/m1/s1
InChIKey: QKKJIBZPNHULHG-DHMKHTPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S](C)(=N)=O
ACDLabs 12.01C1(N(CCOC1)c5cc(C2(CC2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C
CACTVS 3.385C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4cnccc34)C5(CC5)[S@](C)(=N)=O
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)S(=N)(=O)C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)c3cccc4c3ccnc4)C5(CC5)[S@](=N)(=O)C
Name:5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
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).