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BioLiP

PDB CCD ID: RJP
Number of entries in BioLiP: 48
Chemical formula: C16 H17 N O6
InChI: InChI=1S/C16H17NO6/c18-12-9-16(23,15(21)22)8-10(14(12)20)6-7-13(19)17-11-4-2-1-3-5-11/h1-5,8,12,18,23H,6-7,9H2,(H,17,19)(H,21,22)/t12-,16+/m1/s1
InChIKey: LCRSMARNUPCDAZ-WBMJQRKESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)CCC2=CC(CC(C2=O)O)(C(=O)O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)O)O
CACTVS 3.370O[C@@H]1C[C@@](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O
ACDLabs 12.01O=C(O)C1(O)C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2
CACTVS 3.370O[CH]1C[C](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O
Name:(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid
ZINC: ZINC000066167003
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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