BioLiP

PDB

BioLiP

PDB CCD ID:

QJU

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N6 O

InChI:

InChI=1S/C19H19FN6O/c1-11-23-16(27-25-11)7-12-3-2-6-26(9-12)19-17-14-5-4-13(20)8-15(14)24-18(17)21-10-22-19/h4-5,8,10,12H,2-3,6-7,9H2,1H3,(H,21,22,24)/t12-/m1/s1

InChIKey:

ZXGIEJJPEJFTMR-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc(on1)CC2CCCN(C2)c3c4c5ccc(cc5[nH]c4ncn3)F
CACTVS 3.385	Cc1noc(C[CH]2CCCN(C2)c3ncnc4[nH]c5cc(F)ccc5c34)n1
OpenEye OEToolkits 2.0.7	Cc1nc(on1)C[C@H]2CCCN(C2)c3c4c5ccc(cc5[nH]c4ncn3)F
CACTVS 3.385	Cc1noc(C[C@H]2CCCN(C2)c3ncnc4[nH]c5cc(F)ccc5c34)n1
ACDLabs 12.01	Cc1nc(CC2CN(CCC2)c2ncnc3[NH]c4cc(F)ccc4c32)on1

Name:

7-fluoro-4-{(3R)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-9H-pyrimido[4,5-b]indole

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).