SEQ2FUN

BioLiP

PDB CCD ID: HE0
Number of entries in BioLiP: 1
Chemical formula: C17 H28 N4 O7 S
InChI: InChI=1S/C17H28N4O7S/c1-17(2)13(16(27)28)21-14(29-17)10(8-22)20-11(23)6-4-3-5-9(15(25)26)19-12(24)7-18/h8-10,13-14,21H,3-7,18H2,1-2H3,(H,19,24)(H,20,23)(H,25,26)(H,27,28)/t9-,10+,13-,14+/m0/s1
InChIKey: GWAZTQMEPPXKKK-GIFSMMMISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(C=O)NC(=O)CCCCC(C(=O)O)NC(=O)CN)C(=O)O)C
CACTVS 3.370CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)CCCC[C@H](NC(=O)CN)C(O)=O)C=O
ACDLabs 12.01O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)NC(=O)CN
CACTVS 3.370CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)CCCC[CH](NC(=O)CN)C(O)=O)C=O
Name:(2R,4S)-2-[(1R)-1-{[(6S)-6-carboxy-6-(glycylamino)hexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Penicillin analog, bound/open form
ZINC: ZINC000015894678
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).