BioLiP

PDB

BioLiP

PDB CCD ID:

9OZ

Number of entries in BioLiP:

Chemical formula:

C26 H29 N3 O2

InChI:

InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1

InChIKey:

RZDSJGBICFMVFS-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
CACTVS 3.385	COc1cc(CNC(=O)C2CC3(C2)CN(C3)[CH](C)c4cccc5ccccc45)ccn1
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
CACTVS 3.385	COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C@H](C)c4cccc5ccccc45)ccn1
ACDLabs 12.01	CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1

Name:

N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide

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).