BioLiP

PDB

BioLiP

PDB CCD ID:

U40

Number of entries in BioLiP:

Chemical formula:

C29 H30 N4 O3

InChI:

InChI=1S/C29H30N4O3/c34-26(33-16-14-29(15-17-33)27(35)31-28(36)32-29)23-18-25(30-24-9-5-4-8-22(23)24)21-12-10-20(11-13-21)19-6-2-1-3-7-19/h4-5,8-13,18-19H,1-3,6-7,14-17H2,(H2,31,32,35,36)

InChIKey:

QBVAAXZTDPXUFJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)C4CCCCC4)C(=O)N5CCC6(CC5)C(=O)NC(=O)N6
CACTVS 3.385	O=C1NC(=O)C2(CCN(CC2)C(=O)c3cc(nc4ccccc34)c5ccc(cc5)C6CCCCC6)N1

Name:

8-[2-(4-cyclohexylphenyl)quinolin-4-yl]carbonyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

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).