BioLiP

PDB

BioLiP

PDB CCD ID:

K1H

Number of entries in BioLiP:

Chemical formula:

C21 H26 N6 O2

InChI:

InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-

InChIKey:

YCFRZMCRPHNZOC-QAQDUYKDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N
CACTVS 3.385	COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N
OpenEye OEToolkits 2.0.7	COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N

Name:

methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate

ChEMBL:

CHEMBL4455718

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).