BioLiP

PDB

BioLiP

PDB CCD ID:

I21

Number of entries in BioLiP:

Chemical formula:

C34 H27 N3 O3

InChI:

InChI=1S/C34H27N3O3/c1-34(36)20-24-9-7-8-23(16-24)14-15-31(26-10-3-2-4-11-26)37-32(38)29-18-25(22-40-33(34)39)17-28(19-29)30-13-6-5-12-27(30)21-35/h2-19H,20,22,36H2,1H3/t34-/m1/s1

InChIKey:

GWSQLGYWQZHSHS-UUWRZZSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N
CACTVS 3.341	C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2
OpenEye OEToolkits 1.5.0	C[C@]1(Cc2cccc(c2)C=CC(=NC(=O)c3cc(cc(c3)c4ccccc4C#N)COC1=O)c5ccccc5)N
ACDLabs 10.04	N#Cc5ccccc5c3cc4C(=O)N=C(c1ccccc1)C=Cc2cccc(c2)CC(N)(C(=O)OCc(c3)c4)C
CACTVS 3.341	C[C]1(N)Cc2cccc(C=CC(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2

Name:

2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile

ZINC:

ZINC000263620486

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).