BioLiP

PDB

BioLiP

PDB CCD ID:

B3O

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O2

InChI:

InChI=1S/C22H25NO2/c1-14-7-6-10-17-12-11-15(2)22(19(14)17)20(24)18(13-23-21(22)25)16-8-4-3-5-9-16/h3-5,8-9,11-15,17,19H,6-7,10H2,1-2H3,(H,23,25)/t14-,15+,17-,19+,22+/m0/s1

InChIKey:

BELTVPCRHYWOEN-HPLJPIIASA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4
OpenEye OEToolkits 2.0.6	CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
CACTVS 3.385	C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4
OpenEye OEToolkits 2.0.6	C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4
ACDLabs 12.01	C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C

Name:

(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-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).