SEQ2FUN

BioLiP

PDB CCD ID: ACS
Number of entries in BioLiP: 1
Chemical formula: C13 H21 N3 O7 S2
InChI: InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25-/m0/s1
InChIKey: UFLVUEXXBDLOEJ-QUNHDKFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(CC(C(=O)O)N1C(=O)C(NC(=O)CCCC(C(=O)O)N)C1S)C
OpenEye OEToolkits 1.7.5CS(=O)CC(C(=O)O)N1C(C(C1=O)NC(=O)CCCC(C(=O)O)N)S
OpenEye OEToolkits 1.7.5C[S@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S
CACTVS 3.385C[S@](=O)C[C@@H](N1[C@H](S)[C@H](NC(=O)CCC[C@H](N)C(O)=O)C1=O)C(O)=O
CACTVS 3.385C[S](=O)C[CH](N1[CH](S)[CH](NC(=O)CCC[CH](N)C(O)=O)C1=O)C(O)=O
Name:1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ETHYL]-(3R)-[(5S)-5-AMINO-5-CARBOXYPENTANAMIDO]-(4R)-SULFANYLAZETIDIN-2-ONE
DrugBank: DB03004
ZINC: ZINC000033774367
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).