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BioLiP

PDB CCD ID: MS2
Number of entries in BioLiP: 3
Chemical formula: C14 H16 Br Cl2 N O2 S
InChI: InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13-,21+/m1/s1
InChIKey: VMASMYSTIDDLTO-JOSUJJRFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(c1ccc(Br)cc1)C)C2(S(=O)C)C(C)C2(Cl)Cl
OpenEye OEToolkits 1.7.5CC1C(C1(Cl)Cl)(C(=O)NC(C)c2ccc(cc2)Br)S(=O)C
CACTVS 3.385C[CH](NC(=O)[C]1([CH](C)C1(Cl)Cl)[S](C)=O)c2ccc(Br)cc2
CACTVS 3.385C[C@@H](NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)c2ccc(Br)cc2
OpenEye OEToolkits 1.7.5C[C@@H]1[C@](C1(Cl)Cl)(C(=O)N[C@H](C)c2ccc(cc2)Br)[S@@](=O)C
Name:2,2-DICHLORO-1-METHANESULFINYL-3-METHYL-CYCLOPROPANECARBOXYLIC ACID [1-(4-BROMO-PHENYL)-ETHYL]-AMIDE
ZINC: ZINC000012504362
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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