BioLiP

PDB

BioLiP

PDB CCD ID:

TII

Number of entries in BioLiP:

Chemical formula:

C16 H25 N3 O

InChI:

InChI=1S/C16H25N3O/c1-13(2)20-15-9-14(10-17-11-15)19-8-6-16(12-19)5-4-7-18(16)3/h9-11,13H,4-8,12H2,1-3H3/t16-/m1/s1

InChIKey:

KVSRTRCOWRKRQB-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)Oc1cncc(c1)N2CC[C@]3(CCCN3C)C2
ACDLabs 12.01	CN1CCCC12CN(CC2)c3cc(OC(C)C)cnc3
OpenEye OEToolkits 1.9.2	CC(C)Oc1cc(cnc1)N2CCC3(C2)CCCN3C
CACTVS 3.385	CC(C)Oc1cncc(c1)N2CC[C]3(CCCN3C)C2
OpenEye OEToolkits 1.9.2	CC(C)Oc1cc(cnc1)N2CC[C@@]3(C2)CCCN3C

Name:

(5R)-1-methyl-7-[5-(propan-2-yloxy)pyridin-3-yl]-1,7-diazaspiro[4.4]nonane

ZINC:

ZINC000230471838

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).