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BioLiP Library

PDB CCD ID: CB9
Number of entries in BioLiP: 4
Chemical formula: C17 H20 N2 O6 S
InChI: InChI=1S/C17H20N2O6S/c1-17(2)12(16(24)25)19-14(26-17)10(8-20)18-13(21)11(15(22)23)9-6-4-3-5-7-9/h3-8,10-12,14,19H,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t10-,11+,12+,14-/m1/s1
InChIKey: YABPSSAFCROUQF-OWTLIXCDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)C(=O)O)C(=O)O)C
CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@@H](C(O)=O)c2ccccc2)C=O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)C(=O)O
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2ccccc2)C=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@H](c2ccccc2)C(=O)O)C(=O)O)C
Name:(2R,4S)-2-[(1R)-1-{[(2S)-2-carboxy-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Bound form of Carbenicillin
ZINC: ZINC000058649790
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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