BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1S

Number of entries in BioLiP:

Chemical formula:

C26 H29 Cl2 N7 O

InChI:

InChI=1S/C26H29Cl2N7O/c1-17(36)35-22-15-29-26(30-18-7-9-19(10-8-18)34-13-11-32(2)12-14-34)31-25(22)33(3)16-23(35)24-20(27)5-4-6-21(24)28/h4-10,15,23H,11-14,16H2,1-3H3,(H,29,30,31)/t23-/m0/s1

InChIKey:

FHEYPSZFLCZUKW-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4N([CH](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2
ACDLabs 12.01	CN1CCN(CC1)c1ccc(Nc2nc3N(C)CC(c4c(Cl)cccc4Cl)N(C(C)=O)c3cn2)cc1
CACTVS 3.385	CN1CCN(CC1)c2ccc(Nc3ncc4N([C@@H](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2
OpenEye OEToolkits 2.0.7	CC(=O)N1c2cnc(nc2N(CC1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)N5CCN(CC5)C
OpenEye OEToolkits 2.0.7	CC(=O)N1c2cnc(nc2N(C[C@H]1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)N5CCN(CC5)C

Name:

1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one

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).