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BioLiP

PDB CCD ID: 0JM
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N2 O6 S
InChI: InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1
InChIKey: ASNJKAXIMWOZDG-KHQUWSPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O)O)C(=O)O)C
CACTVS 3.370CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(O)=O
CACTVS 3.370CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O)c3ccccc3)[CH](O)N2[CH]1C(O)=O
OpenEye OEToolkits 1.7.6CC1([C@@H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H](c3ccccc3)C(=O)O)O)C(=O)O)C
ACDLabs 12.01O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C
Name:(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid;
Carbenicillin
ZINC: ZINC000095921043
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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