BioLiP

PDB

BioLiP

PDB CCD ID:

9S5

Number of entries in BioLiP:

Chemical formula:

C19 H24 N6 O2

InChI:

InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1

InChIKey:

RZEQDKIIEMKNMN-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
CACTVS 3.385	C[CH](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4
OpenEye OEToolkits 2.0.7	CC(c1cnccn1)Nc2ncc(cn2)C(=O)N3CCC4(C3)CCOCC4
ACDLabs 12.01	CC(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
CACTVS 3.385	C[C@H](Nc1ncc(cn1)C(=O)N2CCC3(CCOCC3)C2)c4cnccn4

Name:

(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone

ChEMBL:

CHEMBL5088348

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).