SEQ2FUN

BioLiP

PDB CCD ID: 3LU
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N3 O8 S2
InChI: InChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1
InChIKey: UZIDEBFKNVWIPU-YQVWRLOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O
CACTVS 3.385OC(=O)[CH](NC(=O)[CH](c1ccccc1)[S](O)(=O)=O)[CH]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
CACTVS 3.385OC(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
Name:1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr idinium;
Cefsulodin, bound form
ZINC: ZINC000263621112
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).