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BioLiP

PDB CCD ID: C02
Number of entries in BioLiP: 1
Chemical formula: C22 H21 N5 O2 S
InChI: InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
InChIKey: MEUAVGJWGDPTLF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccccc1)Nc4ccc2c(nc(n2C)Cc3ccc(C(=[N@H])N)cc3)c4
OpenEye OEToolkits 1.5.0Cn1c2ccc(cc2nc1Cc3ccc(cc3)C(=N)N)NS(=O)(=O)c4ccccc4
CACTVS 3.341Cn1c(Cc2ccc(cc2)C(N)=N)nc3cc(N[S](=O)(=O)c4ccccc4)ccc13
Name:4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE
ChEMBL: CHEMBL46780
DrugBank: DB07508
ZINC: ZINC000002043397
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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