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BioLiP

PDB CCD ID: N88
Number of entries in BioLiP: 14
Chemical formula: C12 H19 N O6
InChI: InChI=1S/C12H19NO6/c1-11(2,3)13-9(16)6-4-12(19,10(17)18)5-7(14)8(6)15/h4,7-8,14-15,19H,5H2,1-3H3,(H,13,16)(H,17,18)/t7-,8-,12+/m1/s1
InChIKey: BDNCEUNKGWSSTP-RWYTXXIDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)NC(=O)C1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.7.0CC(C)(C)NC(=O)C1=C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O
CACTVS 3.370CC(C)(C)NC(=O)C1=C[C](O)(C[CH](O)[CH]1O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)C=C(C(=O)NC(C)(C)C)C(O)C(O)C1
OpenEye OEToolkits 1.7.0CC(C)(C)NC(=O)C1=CC(CC(C1O)O)(C(=O)O)O
Name:(1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
ZINC: ZINC000066157184
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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