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BioLiP Library

PDB CCD ID: WR2
Number of entries in BioLiP: 4
Chemical formula: C20 H33 N5 O5 S
InChI: InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1
InChIKey: GAHIXYNNFMCKFQ-HZSPNIEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(C(CNC(=O)c1nccs1)C(=O)NO)C(=O)NC(C(=O)NC)C(C)(C)C
CACTVS 3.341CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
ACDLabs 10.04O=C(NCC(C(=O)NO)C(C(=O)NC(C(=O)NC)C(C)(C)C)CC(C)C)c1nccs1
OpenEye OEToolkits 1.5.0CC(C)C[C@H]([C@H](CNC(=O)c1nccs1)C(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
CACTVS 3.341CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](CNC(=O)c1sccn1)C(=O)NO)C(C)(C)C
Name:(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE
DrugBank: DB08733
ZINC: ZINC000053683325
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)(download the PDF file).
  • 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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