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BioLiP

PDB CCD ID: MXF
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N4 O7 S
InChI: InChI=1S/C17H22N4O7S/c1-17(29(26)27,10-28-16(25)19-6-5-18)13(15(23)24)20-14-11(9-22)8-12-4-2-3-7-21(12)14/h2-4,7-9,13,20H,5-6,10,18H2,1H3,(H,19,25)(H,23,24)(H,26,27)/t13-,17-/m0/s1
InChIKey: UGXGYKKZKHIUJW-GUYCJALGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(COC(=O)NCCN)(C(C(=O)O)Nc1c(cc2n1cccc2)C=O)S(=O)O
CACTVS 3.370C[C](COC(=O)NCCN)([CH](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O
CACTVS 3.370C[C@](COC(=O)NCCN)([C@@H](Nc1n2ccccc2cc1C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6C[C@](COC(=O)NCCN)([C@H](C(=O)O)Nc1c(cc2n1cccc2)C=O)[S@](=O)O
ACDLabs 12.01O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)NCCN
Name:(2S,3R)-4-(2-aminoethylcarbamoyloxy)-2-[(2-methanoylindolizin-3-yl)amino]-3-methyl-3-sulfino-butanoic acid;
penam sulfone SA3-53, open form
ZINC: ZINC000058650143
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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