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BioLiP

PDB CCD ID: 771
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N4 O4 S
InChI: InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
InChIKey: CRFICMUDNBIMKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc(C(=[N@H])N)cc3)C
CACTVS 3.341COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3
OpenEye OEToolkits 1.5.0COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N
Name:4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE
ChEMBL: CHEMBL180105
ZINC: ZINC000014953411
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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