BioLiP

PDB

BioLiP

PDB CCD ID:

R8R

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N4 O2

InChI:

InChI=1S/C19H19FN4O2/c20-11-2-3-12-14(8-11)23-16-15(12)17(22-10-21-16)24-7-6-19(4-1-5-19)13(9-24)18(25)26/h2-3,8,10,13H,1,4-7,9H2,(H,25,26)(H,21,22,23)/t13-/m1/s1

InChIKey:

BNVOKYLFRJDXFX-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@H]1CN(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5(CCC5)[C@H](C4)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CN(CCC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5(CCC5)C(C4)C(=O)O
ACDLabs 12.01	O=C(O)C1CN(CCC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c21

Name:

(5R)-7-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-7-azaspiro[3.5]nonane-5-carboxylic acid

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).