BioLiP

PDB

BioLiP

PDB CCD ID:

U0S

Number of entries in BioLiP:

Chemical formula:

C11 H15 N3 O

InChI:

InChI=1S/C11H15N3O/c1-5-14(10-7-12-3-4-13-10)8-11(1)2-6-15-9-11/h3-4,7H,1-2,5-6,8-9H2/t11-/m0/s1

InChIKey:

ITTBXBSSJHVWJS-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(cn1)N2CC[C@@]3(C2)CCOC3
ACDLabs 12.01	C3CC2(CN(c1nccnc1)CC2)CO3
OpenEye OEToolkits 2.0.7	c1cnc(cn1)N2CCC3(C2)CCOC3
CACTVS 3.385	C1C[C]2(CCN(C2)c3cnccn3)CO1
CACTVS 3.385	C1C[C@]2(CCN(C2)c3cnccn3)CO1

Name:

(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

ZINC:

ZINC000096462121

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).