SEQ2FUN

BioLiP

PDB CCD ID: WCD
Number of entries in BioLiP: 1
Chemical formula: C18 H29 N3 O7 S
InChI: InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1
InChIKey: XJMYKDFZQNYDFC-JLUCKKNBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(O)=O
ACDLabs 12.01C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O
OpenEye OEToolkits 2.0.7CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS[C@@H]1C[C@H]2CC(=O)N2[C@@H]1C(=O)O)O
OpenEye OEToolkits 2.0.7CC(C)(CO)C(C(=O)NCCC(=O)NCCSC1CC2CC(=O)N2C1C(=O)O)O
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCS[CH]1C[CH]2CC(=O)N2[CH]1C(O)=O
Name:(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;
(2R)-pantetheinylated carbapenam
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).