SEQ2FUN

BioLiP

PDB CCD ID: LHT
Number of entries in BioLiP: 3
Chemical formula: C22 H27 N3 O8 S
InChI: InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1
InChIKey: LMDXYCKWMWUYCV-ANEDZVCMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
OpenEye OEToolkits 2.0.7CC1C(NC(=C1SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O)C(=O)O)C(C(C)O)C(=O)O
CACTVS 3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(O)=O
Name:hydrolysed ertapenem
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).