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BioLiP

PDB CCD ID: ZW4
Number of entries in BioLiP: 2
Chemical formula: C23 H27 Cl2 F N4 O3 S
InChI: InChI=1S/C23H27Cl2FN4O3S/c1-28(2)12-16-13-30(14-16)34(26,32)27-18-10-19(24)22(20(25)11-18)23(31)29-8-9-33-21(15-29)17-6-4-3-5-7-17/h3-7,10-11,16,21H,8-9,12-15H2,1-2H3/t21-,34-/m1/s1
InChIKey: CSVDOHTVDZZGEP-JTMIDMFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)CC1CN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F
CACTVS 3.385CN(C)CC1CN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4
CACTVS 3.385CN(C)CC1CN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4
ACDLabs 12.01O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CC(CN(C)C)C2)cc1Cl
OpenEye OEToolkits 2.0.7CN(C)CC1CN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F
Name:(S~1~S)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-[(dimethylamino)methyl]azetidine-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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