BioLiP

PDB

BioLiP

PDB CCD ID:

JD9

Number of entries in BioLiP:

Chemical formula:

C29 H28 O10

InChI:

InChI=1S/C29H28O10/c1-10(30)6-12-18-19-13(7-11(2)31)29(39-5)27(36)22-16(34)9-17(37-3)23(25(19)22)20-14(32)8-15(33)21(24(18)20)26(35)28(12)38-4/h8-11,30-34H,6-7H2,1-5H3/t10-,11-/m1/s1

InChIKey:

SZXDWEFJNLPCTA-GHMZBOCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O
CACTVS 3.385	COc1cc(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)OC
OpenEye OEToolkits 2.0.7	C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O)O)OC)O
CACTVS 3.385	COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C[CH](C)O)OC

Name:

2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione

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).