SEQ2FUN

BioLiP

PDB CCD ID: AAX
Number of entries in BioLiP: 1
Chemical formula: C25 H24 N4 O4 S
InChI: InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
InChIKey: KRGKAARWVPUWSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1Nc2ncc(o2)c3cccc(c3)c4cccnc4)S(=O)(=O)NCC5CC5
ACDLabs 10.04O=S(=O)(NCC1CC1)c2cc(c(OC)cc2)Nc3ncc(o3)c5cccc(c4cccnc4)c5
CACTVS 3.341COc1ccc(cc1Nc2oc(cn2)c3cccc(c3)c4cccnc4)[S](=O)(=O)NCC5CC5
Name:N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE
DrugBank: DB07333
ZINC: ZINC000012080863
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).