SEQ2FUN

BioLiP

PDB CCD ID: FMZ
Number of entries in BioLiP: 2
Chemical formula: C19 H25 N5 O5 S
InChI: InChI=1S/C19H25N5O5S/c1-19(2)14(17(27)28)22-16(30-19)12(10-25)21-15(26)13(11-6-4-3-5-7-11)23-24-9-8-20-18(24)29/h3-7,10,12-14,16,22-23H,8-9H2,1-2H3,(H,20,29)(H,21,26)(H,27,28)/t12-,13-,14+,16-/m1/s1
InChIKey: RSQZNYWGVGFVHY-HGTKMLMNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NN2CCNC2=O)c3ccccc3)C=O
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)NCC3
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)NN3CCNC3=O)C(=O)O)C
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](NN2CCNC2=O)c3ccccc3)C=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NN3CCNC3=O)C(=O)O)C
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000058638355
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).