BioLiP

PDB

BioLiP

PDB CCD ID:

GI5

Number of entries in BioLiP:

Chemical formula:

C24 H24 N2 O6

InChI:

InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1

InChIKey:

MBYTWRXIPXJQJP-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)COC4CCCCO4
OpenEye OEToolkits 2.0.7	CC(=O)n1cc(c2c1cccc2)C(=O)Nc3cc(cc(c3)C(=O)O)CO[C@H]4CCCCO4
CACTVS 3.385	CC(=O)n1cc(C(=O)Nc2cc(CO[C@H]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
CACTVS 3.385	CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14

Name:

3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid

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).