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BioLiP

PDB CCD ID: 7LN
Number of entries in BioLiP: 5
Chemical formula: C27 H29 N5 O2 S2
InChI: InChI=1S/C27H29N5O2S2/c28-15-23(34-17-20-6-2-8-22(14-20)32-27(30)25-10-4-12-36-25)18-33-16-19-5-1-7-21(13-19)31-26(29)24-9-3-11-35-24/h1-14,23H,15-18,28H2,(H2,29,31)(H2,30,32)/t23-/m0/s1
InChIKey: KEUPBLDQGUHFOB-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[CH](COCc1cccc(c1)N=C(N)c2sccc2)OCc3cccc(NC(=N)c4sccc4)c3
ACDLabs 12.01N(/c1cc(ccc1)COCC(OCc3cccc(NC(=[N@H])c2sccc2)c3)CN)=C(\N)c4sccc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)COC(CN)COCc3cccc(c3)N=C(c4cccs4)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)CO[C@@H](CN)COCc3cccc(c3)/N=C(\c4cccs4)/N
CACTVS 3.385NC[C@@H](COCc1cccc(c1)N=C(N)c2sccc2)OCc3cccc(NC(=N)c4sccc4)c3
Name:N,N''-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
ChEMBL: CHEMBL3325610
ZINC: ZINC000098208576
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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