BioLiP

PDB

BioLiP

PDB CCD ID:

8CQ

Number of entries in BioLiP:

Chemical formula:

C26 H17 N O8

InChI:

InChI=1S/C26H17NO8/c28-19-9-7-16(11-18(19)25(32)33)27-21(14-6-8-17-15(10-14)12-35-26(17)34)20(23(30)24(27)31)22(29)13-4-2-1-3-5-13/h1-11,21,28,30H,12H2,(H,32,33)/t21-/m1/s1

InChIKey:

KRAIUTVUTRGUAY-OAQYLSRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O
CACTVS 3.385	OC(=O)c1cc(ccc1O)N2[C@H](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc4c(c3)COC4=O)c5ccc(c(c5)C(=O)O)O)O
CACTVS 3.385	OC(=O)c1cc(ccc1O)N2[CH](c3ccc4C(=O)OCc4c3)C(=C(O)C2=O)C(=O)c5ccccc5

Name:

2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]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).