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BioLiP

PDB CCD ID: OL6
Number of entries in BioLiP: 4
Chemical formula: C20 H22 N2 O6 S
InChI: InChI=1S/C20H22N2O6S/c1-20(2)16(19(26)27)22-17(29-20)15(18(24)25)21-14(23)10-28-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,15-17,22H,10H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/t15-,16-,17+/m0/s1
InChIKey: UGGIHYYCRXQWCH-YESZJQIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(NC(S1)C(C(=O)O)NC(=O)COc2cccc3c2cccc3)C(=O)O)C
CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2cccc3ccccc23)C(O)=O
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2cccc3ccccc23)C(O)=O
OpenEye OEToolkits 2.0.7CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)COc2cccc3c2cccc3)C(=O)O)C
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-1-(2-naphthalen-1-yloxyethanoylamino)-2-oxidanyl-2-oxidanylidene-ethyl]-1,3-thiazolidine-4-carboxylic acid
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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