SEQ2FUN

BioLiP

PDB CCD ID: OEQ
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N4 O5 S
InChI: InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1
InChIKey: NNMZLHRXLIBHJJ-YJFSRANCSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)O)C(C(C)O)C(=O)O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
CACTVS 3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O)C(O)=O
Name:Biapenem Enamine hydrolysis product;
(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2 -a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
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).