BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6W

Number of entries in BioLiP:

Chemical formula:

C27 H31 N O6

InChI:

InChI=1S/C27H31NO6/c1-3-17(4-2)6-5-13-28-24(18-7-10-20(29)11-8-18)23(26(31)27(28)32)25(30)19-9-12-21-22(16-19)34-15-14-33-21/h7-12,16-17,24,29,31H,3-6,13-15H2,1-2H3/t24-/m1/s1

InChIKey:

LVWMEWWBGCUEEB-XMMPIXPASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)CCCN1[C@@H](C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O
CACTVS 3.385	CCC(CC)CCCN1[CH](c2ccc(O)cc2)C(=C(O)C1=O)C(=O)c3ccc4OCCOc4c3
CACTVS 3.385	CCC(CC)CCCN1[C@H](c2ccc(O)cc2)C(=C(O)C1=O)C(=O)c3ccc4OCCOc4c3
OpenEye OEToolkits 2.0.7	CCC(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O

Name:

(2~{R})-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(4-ethylhexyl)-2-(4-hydroxyphenyl)-4-oxidanyl-2~{H}-pyrrol-5-one

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).