BioLiP

PDB

BioLiP

PDB CCD ID:

G9J

Number of entries in BioLiP:

Chemical formula:

C22 H17 I O3

InChI:

InChI=1S/C22H17IO3/c1-13-19-12-18(25)9-10-20(19)26-22(14-5-7-16(23)8-6-14)21(13)15-3-2-4-17(24)11-15/h2-12,22,24-25H,1H3/t22-/m0/s1

InChIKey:

RWKXMXMLZHFKIZ-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C([C@@H](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
ACDLabs 12.01	CC=1c4c(OC(C=1c2cc(ccc2)O)c3ccc(cc3)I)ccc(c4)O
OpenEye OEToolkits 2.0.6	CC1=C(C(Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O
CACTVS 3.385	CC1=C([CH](Oc2ccc(O)cc12)c3ccc(I)cc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.6	CC1=C([C@@H](Oc2c1cc(cc2)O)c3ccc(cc3)I)c4cccc(c4)O

Name:

(2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol

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).