SEQ2FUN

BioLiP

PDB CCD ID: X56
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N8 O4 S3
InChI: InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
InChIKey: MLYYVTUWGNIJIB-BXKDBHETSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1
CACTVS 3.385Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)nn1
OpenEye OEToolkits 2.0.7Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O
OpenEye OEToolkits 2.0.7Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O
Name:Cefazolin
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).