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BioLiP

PDB CCD ID: 17K
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N2 O7 S
InChI: InChI=1S/C22H22N2O7S/c1-22(32(29)30,14-31-18(26)11-15-7-3-2-4-8-15)19(21(27)28)23-20-16(13-25)12-17-9-5-6-10-24(17)20/h2-10,12-13,19,23H,11,14H2,1H3,(H,27,28)(H,29,30)/t19-,22-/m0/s1
InChIKey: WQTYZCOJEVFYJF-UGKGYDQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@](COC(=O)Cc1ccccc1)([C@H](C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O
ACDLabs 12.01O=C(O)C(Nc2c(cc1ccccn12)C=O)C(S(=O)O)(C)COC(=O)Cc3ccccc3
CACTVS 3.370C[C](COC(=O)Cc1ccccc1)([CH](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O
OpenEye OEToolkits 1.7.6CC(COC(=O)Cc1ccccc1)(C(C(=O)O)Nc2c(cc3n2cccc3)C=O)S(=O)O
CACTVS 3.370C[C@](COC(=O)Cc1ccccc1)([C@@H](Nc2n3ccccc3cc2C=O)C(O)=O)[S](O)=O
Name:(3R)-N-(2-formylindolizin-3-yl)-4-[(phenylacetyl)oxy]-3-sulfino-D-valine;
penam sulfone SA1-204, open form
ZINC: ZINC000095920553
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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