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BioLiP

PDB CCD ID: A1ADV
Number of entries in BioLiP: 2
Chemical formula: C23 H28 Cl F N4 O3 S
InChI: InChI=1S/C23H28ClFN4O3S/c1-27(2)19-10-11-29(15-19)33(25,31)26-18-8-9-20(21(24)14-18)23(30)28-12-13-32-22(16-28)17-6-4-3-5-7-17/h3-9,14,19,22H,10-13,15-16H2,1-2H3/t19-,22-,33-/m1/s1
InChIKey: BERGFUUTFFRLQM-DJAOPXNMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C1CCN(C1)S(=Nc2ccc(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)(=O)F
CACTVS 3.385CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
CACTVS 3.385CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2ccc(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
OpenEye OEToolkits 2.0.7CN(C)[C@@H]1CCN(C1)[S@@](=Nc2ccc(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)(=O)F
ACDLabs 12.01O=C(N1CC(OCC1)c1ccccc1)c1ccc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl
Name:(S~1~S,3R)-N-{3-chloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride
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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