SEQ2FUN

BioLiP

PDB CCD ID: 6AF
Number of entries in BioLiP: 1
Chemical formula: C17 H21 Br N4 O3 S
InChI: InChI=1S/C17H21BrN4O3S/c1-10(23)11(2)25-16-15(18)9-20-17(22-16)21-12-3-5-13(6-4-12)26(19,24)14-7-8-14/h3-6,9-11,14,19,23H,7-8H2,1-2H3,(H,20,21,22)/t10-,11-,26+/m1/s1
InChIKey: FTQAAMOHZPWVFX-KDHKCVMQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1Br
ACDLabs 12.01c3(Nc1ccc(cc1)S(C2CC2)(=O)=N)nc(c(cn3)Br)OC(C(O)C)C
OpenEye OEToolkits 2.0.4C[C@H]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)Br)O
CACTVS 3.385C[CH](O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3CC3)ncc1Br
OpenEye OEToolkits 2.0.4CC(C(C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)Br)O
Name:(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
ZINC: ZINC000142714579
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).