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BioLiP

PDB CCD ID: PQW
Number of entries in BioLiP: 5
Chemical formula: C27 H27 N5 O2 S2
InChI: InChI=1S/C27H27N5O2S2/c28-26(24-6-2-12-35-24)31-18-8-10-21(11-9-18)33-17-20-15-23(16-30-20)34-22-5-1-4-19(14-22)32-27(29)25-7-3-13-36-25/h1-14,20,23,30H,15-17H2,(H2,28,31)(H2,29,32)/t20-,23+/m0/s1
InChIKey: MVLJJSCAHWVTFO-NZQKXSOJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=Nc1ccc(OC[CH]2C[CH](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5
OpenEye OEToolkits 1.7.6c1cc(cc(c1)OC2CC(NC2)COc3ccc(cc3)N=C(c4cccs4)N)NC(=N)c5cccs5
ACDLabs 12.01N(/c4ccc(OCC3NCC(Oc2cccc(NC(=[N@H])c1sccc1)c2)C3)cc4)=C(\N)c5sccc5
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2cccc(c2)O[C@@H]3C[C@H](NC3)COc4ccc(cc4)N=C(c5cccs5)N
CACTVS 3.385NC(=Nc1ccc(OC[C@@H]2C[C@H](CN2)Oc3cccc(NC(=N)c4sccc4)c3)cc1)c5sccc5
Name:N'-[4-[[(2S,4R)-4-[3-[(C-thiophen-2-ylcarbonimidoyl)amino]phenoxy]pyrrolidin-2-yl]methoxy]phenyl]thiophene-2-carboximidamide
ChEMBL: CHEMBL3327299
ZINC: ZINC000098209317
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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