BioLiP

PDB

BioLiP

PDB CCD ID:

RJP

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)NC(=O)CCC2=CC(CC(C2=O)O)(C(=O)O)O
OpenEye OEToolkits 1.7.0	c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)O)O
CACTVS 3.370	O[C@@H]1C[C@@](O)(C=C(CCC(=O)Nc2ccccc2)C1=O)C(O)=O
ACDLabs 12.01	O=C(O)C1(O)C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2
CACTVS 3.370	O[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, 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).