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BioLiP

PDB CCD ID: Q53
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N3 O5 S
InChI: InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10,12,14,19H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,12+,14-/m1/s1
InChIKey: MSGWVKZSYIMFHD-SCDSUCTJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(N[C@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1=C(NC(SC1)C(C(=O)O)NC(=O)C(c2ccccc2)N)C(=O)O
OpenEye OEToolkits 2.0.7CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O
CACTVS 3.385CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C(O)=O)C(O)=O
Name: (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
cephalexin
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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