BioLiP

PDB

BioLiP

PDB CCD ID:

P08

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O3

InChI:

InChI=1S/C22H24N2O3/c1-15-12-18(16(2)23-17-6-4-3-5-7-17)22-19(13-15)20(25)14-21(27-22)24-8-10-26-11-9-24/h3-7,12-14,16,23H,8-11H2,1-2H3/t16-/m0/s1

InChIKey:

VRCXIJAYLCUSHC-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4
CACTVS 3.385	C[C@H](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4
OpenEye OEToolkits 1.9.2	Cc1cc2c(c(c1)[C@H](C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4
ACDLabs 12.01	O=C1C=C(Oc2c1cc(cc2C(Nc3ccccc3)C)C)N4CCOCC4
OpenEye OEToolkits 1.9.2	Cc1cc2c(c(c1)C(C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4

Name:

PIK-108

ZINC:

ZINC000101517114

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).