SEQ2FUN

BioLiP

PDB CCD ID: CEP
Number of entries in BioLiP: 5
Chemical formula: C16 H18 N2 O6 S2
InChI: InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1
InChIKey: UUWFGEKEQSCSMB-IAQYHMDHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)CC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2sccc2)C=O)C(O)=O
CACTVS 3.341COC(=O)CC1=C(N[CH](SC1)[CH](NC(=O)Cc2sccc2)C=O)C(O)=O
OpenEye OEToolkits 1.5.0COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2cccs2)C(=O)O
ACDLabs 10.04O=C(OC)CC1=C(NC(SC1)C(NC(=O)Cc2sccc2)C=O)C(=O)O
OpenEye OEToolkits 1.5.0COC(=O)CC1=C(NC(SC1)C(C=O)NC(=O)Cc2cccs2)C(=O)O
Name:CEPHALOTHIN GROUP
DrugBank: DB03450
ZINC: ZINC000100033206
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).