BioLiP

PDB

BioLiP

PDB CCD ID:

8FU

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl N7 O

InChI:

InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1

InChIKey:

WQTMYTFWTYPJST-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2
OpenEye OEToolkits 2.0.6	Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCNC(C4)C)Cl
CACTVS 3.385	C[C@@H]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2
OpenEye OEToolkits 2.0.6	Cc1cc(n[nH]1)Nc2c3cc(ccc3nc(n2)C(=O)N4CCN[C@@H](C4)C)Cl

Name:

[6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone

ChEMBL:

CHEMBL4079783

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).