BioLiP

PDB

BioLiP

PDB CCD ID:

QTF

Number of entries in BioLiP:

Chemical formula:

C18 H16 F2 N4 O2

InChI:

InChI=1S/C18H16F2N4O2/c19-10-2-3-11-12(6-10)23-14-13(11)15(22-9-21-14)24-7-17(4-1-5-17)18(20,8-24)16(25)26/h2-3,6,9H,1,4-5,7-8H2,(H,25,26)(H,21,22,23)/t18-/m1/s1

InChIKey:

GUQNCACKKADRCK-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC5(CCC5)C(C4)(C(=O)O)F
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@](C5(C4)CCC5)(C(=O)O)F
CACTVS 3.385	OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
CACTVS 3.385	OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5cc(F)ccc5c34
ACDLabs 12.01	O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12

Name:

(8R)-8-fluoro-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-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).