BioLiP

PDB

BioLiP

PDB CCD ID:

QT0

Number of entries in BioLiP:

Chemical formula:

C17 H15 F N6 O2

InChI:

InChI=1S/C17H15FN6O2/c18-10-3-4-11-12(6-10)21-14-13(11)15(20-8-19-14)24-5-1-2-9(7-24)16-22-23-17(25)26-16/h3-4,6,8-9H,1-2,5,7H2,(H,23,25)(H,19,20,21)/t9-/m1/s1

InChIKey:

HVWUCQLKBDJYJU-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCCC(C4)C5=NNC(=O)O5
CACTVS 3.385	Fc1ccc2c([nH]c3ncnc(N4CCC[CH](C4)C5=NNC(=O)O5)c23)c1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC[C@H](C4)C5=NNC(=O)O5
CACTVS 3.385	Fc1ccc2c([nH]c3ncnc(N4CCC[C@H](C4)C5=NNC(=O)O5)c23)c1
ACDLabs 12.01	O=C1NN=C(O1)C1CN(CCC1)c1ncnc2[NH]c3cc(F)ccc3c21

Name:

5-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)piperidin-3-yl]-1,3,4-oxadiazol-2(3H)-one

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).