SEQ2FUN

BioLiP

PDB CCD ID: A1CD4
Number of entries in BioLiP: 1
Chemical formula: C18 H25 N5 O4 S
InChI: InChI=1S/C18H25N5O4S/c1-27-16-11-13(12-23-9-5-8-20-23)10-15(24)17(16)18(19)22-28(25,26)21-14-6-3-2-4-7-14/h5,8-11,14,21,24H,2-4,6-7,12H2,1H3,(H2,19,22)
InChIKey: QCCYJFVPLIJGIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1cc(cc(c1C(=N)NS(=O)(=O)NC2CCCCC2)O)Cn3cccn3
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1c(cc(cc1OC)Cn2cccn2)O)/NS(=O)(=O)NC3CCCCC3
ACDLabs 14.52O=S(=O)(NC1CCCCC1)NC(=N)c1c(cc(Cn2cccn2)cc1O)OC
CACTVS 3.385COc1cc(Cn2cccn2)cc(O)c1C(=N)N[S](=O)(=O)NC3CCCCC3
Name:N-(cyclohexylsulfamoyl)-2-hydroxy-6-methoxy-4-[(1H-pyrazol-1-yl)methyl]benzene-1-carboximidamide
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).