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BioLiP Library

PDB CCD ID: WPP
Number of entries in BioLiP: 2
Chemical formula: C23 H27 N5 O7 S
InChI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
InChIKey: IVBHGBMCVLDMKU-GXNBUGAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
ACDLabs 12.01O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccccc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C
OpenEye OEToolkits 1.7.0CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CACTVS 3.370CCN1CCN(C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
CACTVS 3.370CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
Name:Piperacillin;
(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
ChEMBL: CHEMBL702
DrugBank: DB00319
ZINC: ZINC000003913937
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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