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BioLiP

PDB CCD ID: 0NQ
Number of entries in BioLiP: 2
Chemical formula: C24 H37 N4 O6 P S
InChI: InChI=1S/C24H37N4O6PS/c1-9-34-35(31)17-14-15(27-36(8,32)33)10-11-16(17)25-21(26-35)18-19(29)20(24(5,6)7)28(22(18)30)13-12-23(2,3)4/h10-11,14,20,27,29H,9,12-13H2,1-8H3,(H,25,26,31)/t20-,35+/m1/s1
InChIKey: FKLYVKZFUGOUQH-GOKJBEJGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOP1(=O)c2cc(ccc2NC(=N1)C3=C(C(N(C3=O)CCC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C
ACDLabs 12.01O=S(=O)(Nc1ccc2c(c1)P(=O)(N=C(N2)C3=C(O)C(N(C3=O)CCC(C)(C)C)C(C)(C)C)OCC)C
CACTVS 3.370CCO[P]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[CH](N(CCC(C)(C)C)C3=O)C(C)(C)C
OpenEye OEToolkits 1.7.6CCO[P@@]1(=O)c2cc(ccc2NC(=N1)C3=C([C@@H](N(C3=O)CCC(C)(C)C)C(C)(C)C)O)NS(=O)(=O)C
CACTVS 3.370CCO[P@]1(=O)N=C(Nc2ccc(N[S](C)(=O)=O)cc12)C3=C(O)[C@@H](N(CCC(C)(C)C)C3=O)C(C)(C)C
Name:N-{(1S)-3-[(5S)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide;
IDX375
ChEMBL: CHEMBL4065034
ZINC: ZINC000103520589
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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