BioLiP

PDB

BioLiP

PDB CCD ID:

HKP

Number of entries in BioLiP:

Chemical formula:

C24 H29 Cl2 N5 O2

InChI:

InChI=1S/C24H29Cl2N5O2/c1-30-20-13-27-24(28-15-11-17(25)21(32)18(26)12-15)29-22(20)31(16-8-4-5-9-16)19(23(30)33)10-14-6-2-3-7-14/h11-14,16,19,32H,2-10H2,1H3,(H,27,28,29)/t19-/m1/s1

InChIKey:

AEZJZTFWCDAUDF-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1c2cnc(nc2N([C@@H](C1=O)CC3CCCC3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl
CACTVS 3.385	CN1C(=O)[C@@H](CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14
ACDLabs 12.01	c42c(N(C(C(CC1CCCC1)N2C3CCCC3)=O)C)cnc(n4)Nc5cc(Cl)c(c(c5)Cl)O
OpenEye OEToolkits 2.0.6	CN1c2cnc(nc2N(C(C1=O)CC3CCCC3)C4CCCC4)Nc5cc(c(c(c5)Cl)O)Cl
CACTVS 3.385	CN1C(=O)[CH](CC2CCCC2)N(C3CCCC3)c4nc(Nc5cc(Cl)c(O)c(Cl)c5)ncc14

Name:

(7R)-8-cyclopentyl-7-(cyclopentylmethyl)-2-[(3,5-dichloro-4-hydroxyphenyl)amino]-5-methyl-7,8-dihydropteridin-6(5H)-one

ChEMBL:

CHEMBL5271804

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).