BioLiP

PDB

BioLiP

PDB CCD ID:

ODY

Number of entries in BioLiP:

Chemical formula:

C28 H28 F N O4

InChI:

InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1

InChIKey:

UEGMBSNOWSMURK-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C([C@@H](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7	CC1=C(C(Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
CACTVS 3.385	CC1=C([CH](Oc2c(O)cccc12)c3ccc(OCCN4CC(CF)C4)cc3)c5cccc(O)c5
OpenEye OEToolkits 2.0.7	CC1=C([C@@H](Oc2c1cccc2O)c3ccc(cc3)OCCN4CC(C4)CF)c5cccc(c5)O
ACDLabs 12.01	C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C

Name:

(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol

ChEMBL:

CHEMBL4455953

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).