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BioLiP

PDB CCD ID: S6O
Number of entries in BioLiP: 1
Chemical formula: C23 H27 Cl N4 O2 S
InChI: InChI=1S/C23H27ClN4O2S/c1-23(2,30-16-10-8-15(24)9-11-16)22(29)28(4)13-12-27(3)18-6-5-7-19-17(18)14-20(31-19)21(25)26/h5-11,14H,12-13H2,1-4H3,(H3,25,26)
InChIKey: WWBHPHFJJFVXBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCN(C)c1cccc2sc(cc12)C(N)=N)C(=O)C(C)(C)Oc3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)N(C)CCN(C)c1cccc2c1cc(s2)C(=N)N)Oc3ccc(cc3)Cl
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc2c(cccc2s1)N(C)CCN(C)C(=O)C(C)(C)Oc3ccc(cc3)Cl)\N
Name:~{N}-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)-methyl-amino]ethyl]-2-(4-chloranylphenoxy)-~{N},2-dimethyl-propanamide
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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