BioLiP

PDB

BioLiP

PDB CCD ID:

FHX

Number of entries in BioLiP:

Chemical formula:

C16 H18 N6 O

InChI:

InChI=1S/C16H18N6O/c1-11-8-22(13(23)2-5-17)16(11)4-7-21(9-16)15-12-3-6-18-14(12)19-10-20-15/h3,6,10-11H,2,4,7-9H2,1H3,(H,18,19,20)/t11-,16-/m0/s1

InChIKey:

LOWWYYZBZNSPDT-ZBEGNZNMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CN(C(=O)CC#N)[C@]12CCN(C2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7	CC1CN(C12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N
CACTVS 3.385	C[CH]1CN(C(=O)CC#N)[C]12CCN(C2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7	C[C@H]1CN([C@]12CCN(C2)c3c4cc[nH]c4ncn3)C(=O)CC#N

Name:

3-[(3S,4R)-3-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxidanylidene-propanenitrile

ChEMBL:

CHEMBL4297507

DrugBank:

DB16133

ZINC:

ZINC000117625213

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).