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BioLiP

PDB CCD ID: RB6
Number of entries in BioLiP: 11
Chemical formula: C20 H24 N8 O6 S2
InChI: InChI=1S/C20H24N8O6S2/c21-20-25-15(27-36-20)14(26-34)16(30)23-12(7-29)17-24-13(19(32)33)10(8-35-17)5-9-2-4-28(18(9)31)11-1-3-22-6-11/h2,7,11-12,17,22,24,34H,1,3-6,8H2,(H,23,30)(H,32,33)(H2,21,25,27)/b26-14-/t11-,12-,17-/m1/s1
InChIKey: MYAXGJQBOYOEHQ-SWBIIUODSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1snc(n1)C(=NO)C(=O)N[CH](C=O)[CH]2NC(=C(CS2)CC3=CCN([CH]4CCNC4)C3=O)C(O)=O
OpenEye OEToolkits 1.7.6C1CNC[C@@H]1N2CC=C(C2=O)CC3=C(N[C@H](SC3)[C@@H](C=O)NC(=O)/C(=N\O)/c4nc(sn4)N)C(=O)O
OpenEye OEToolkits 1.7.6C1CNCC1N2CC=C(C2=O)CC3=C(NC(SC3)C(C=O)NC(=O)C(=NO)c4nc(sn4)N)C(=O)O
ACDLabs 12.01O=C(O)C=1NC(SCC=1CC2=CCN(C2=O)C3CCNC3)C(C=O)NC(=O)C(=N\O)/c4nc(sn4)N
CACTVS 3.370Nc1snc(n1)C(=N/O)/C(=O)N[C@H](C=O)[C@@H]2NC(=C(CS2)CC3=CCN([C@@H]4CCNC4)C3=O)C(O)=O
Name:(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(hydroxyimino)acetyl]amino}-2-oxoethyl]-5-({2-oxo-1-[(3R)-pyr rolidin-3-yl]-2,5-dihydro-1H-pyrrol-3-yl}methyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
BAL 9141, bound form;
ceftobiprole, bound form
ZINC: ZINC000103555189
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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