BioLiP

PDB

BioLiP

PDB CCD ID:

A6S

Number of entries in BioLiP:

Chemical formula:

C28 H30 F N3 O

InChI:

InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3

InChIKey:

MDKNOMUATKMYAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5
CACTVS 3.385	COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
ACDLabs 12.01	c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5

Name:

1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine

ChEMBL:

CHEMBL4091128

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).