SEQ2FUN

BioLiP

PDB CCD ID: NXU
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N2 O5 S
InChI: InChI=1S/C19H22N2O5S/c1-19(2)15(18(25)26)21-17(27-19)12(9-22)20-16(24)14-11-6-4-3-5-10(11)7-8-13(14)23/h3-8,12,15,17,21-23H,9H2,1-2H3,(H,20,24)(H,25,26)/t12-,15+,17-/m1/s1
InChIKey: BZLDRFAHCQLJIH-ISTRZQFTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@@H](CO)NC(=O)c2c(O)ccc3ccccc23
OpenEye OEToolkits 1.7.6CC1([C@@H](N[C@H](S1)[C@@H](CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C
ACDLabs 12.01O=C(NC(C1SC(C(N1)C(=O)O)(C)C)CO)c3c2ccccc2ccc3O
OpenEye OEToolkits 1.7.6CC1(C(NC(S1)C(CO)NC(=O)c2c3ccccc3ccc2O)C(=O)O)C
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](CO)NC(=O)c2c(O)ccc3ccccc23
Name:(2R,4S)-2-[(1R)-2-hydroxy-1-{[(2-hydroxynaphthalen-1-yl)carbonyl]amino}ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000098209249
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).