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BioLiP

PDB CCD ID: DXU
Number of entries in BioLiP: 2
Chemical formula: C19 H25 Cl2 N3 O5 S
InChI: InChI=1S/C19H25Cl2N3O5S/c1-8-12(14(24-29-8)13-9(20)5-4-6-10(13)21)16(26)22-11(7-25)17-23-15(18(27)28)19(2,3)30-17/h4-8,11-12,14-15,17-18,23-24,27-28H,1-3H3,(H,22,26)/t8-,11-,12+,14-,15+,17-/m1/s1
InChIKey: AXRWQAUUTZEPPM-YSIYDJFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](C(NO1)c2c(cccc2Cl)Cl)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(O)O
CACTVS 3.385C[CH]1ON[CH]([CH]1C(=O)N[CH](C=O)[CH]2N[CH](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl
CACTVS 3.385C[C@H]1ON[C@H]([C@H]1C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)O)C(C)(C)S2)c3c(Cl)cccc3Cl
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(O)O)(C)C)C3C(c2c(Cl)cccc2Cl)NOC3C
OpenEye OEToolkits 1.7.6CC1C(C(NO1)c2c(cccc2Cl)Cl)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(O)O
Name:(3R,4R,5R)-3-(2,6-dichlorophenyl)-N-{(1R)-1-[(2R,4S)-4-(dihydroxymethyl)-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl} -5-methyl-1,2-oxazolidine-4-carboxamide;
dicloxacillin - open form
ZINC: ZINC000098208813
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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