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BioLiP

PDB CCD ID: 59H
Number of entries in BioLiP: 3
Chemical formula: C20 H25 N5 O6 S
InChI: InChI=1S/C20H25N5O6S/c1-20(2)14(17(28)29)24-16(32-20)12(10-26)22-15(27)13(11-6-4-3-5-7-11)23-19(31)25-9-8-21-18(25)30/h3-7,10,12-14,16,24H,8-9H2,1-2H3,(H,21,30)(H,22,27)(H,23,31)(H,28,29)/t12-,13-,14+,16-/m1/s1
InChIKey: FATONWNMDXFMAN-HGTKMLMNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](NC(=O)N2CCNC2=O)c3ccccc3)C=O
OpenEye OEToolkits 1.9.2CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)NC(=O)N3CCNC3=O)C(=O)O)C
OpenEye OEToolkits 1.9.2CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NC(=O)N3CCNC3=O)C(=O)O)C
CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NC(=O)N2CCNC2=O)c3ccccc3)C=O
ACDLabs 12.01N(C(C1NC(C(O)=O)C(C)(C)S1)C=O)C(C(NC(N2C(NCC2)=O)=O)c3ccccc3)=O
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000263620403
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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