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BioLiP

PDB CCD ID: 6E5
Number of entries in BioLiP: 5
Chemical formula: C29 H31 N5 O2 S2
InChI: InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1
InChIKey: GPVRORSBZUBDJB-DQEYMECFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=N)c2cccs2)COCC3CC(CN3)OCc4cccc(c4)NC(=N)c5cccs5
CACTVS 3.385N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
OpenEye OEToolkits 1.7.6[H]/N=C(/c1cccs1)\Nc2cccc(c2)COC[C@@H]3C[C@@H](CN3)OCc4cccc(c4)N/C(=N\[H])/c5cccs5
ACDLabs 12.01s1cccc1C(=[N@H])Nc2cccc(c2)COCC5NCC(OCc3cc(ccc3)NC(=[N@H])c4sccc4)C5
CACTVS 3.385N=C(Nc1cccc(COC[CH]2C[CH](CN2)OCc3cccc(NC(=N)c4sccc4)c3)c1)c5sccc5
Name:N-[3-({[(3S,5S)-5-{[(3-{[(Z)-imino(thiophen-2-yl)methyl]amino}benzyl)oxy]methyl}pyrrolidin-3-yl]oxy}methyl)phenyl]thiophene-2-carboximidamide
ChEMBL: CHEMBL3325614
ZINC: ZINC000098208545
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)(download the PDF file).
  • 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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