BioLiP

PDB

BioLiP

PDB CCD ID:

S2W

Number of entries in BioLiP:

Chemical formula:

C18 H17 F3 N4

InChI:

InChI=1S/C18H17F3N4/c1-10(12-7-13(18(19,20)21)9-14(22)8-12)23-17-15-5-3-4-6-16(15)24-11(2)25-17/h3-10H,22H2,1-2H3,(H,23,24,25)/t10-/m1/s1

InChIKey:

CVDHTLSRRHNJAW-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2ccccc2c(n1)N[C@H](C)c3cc(cc(c3)N)C(F)(F)F
OpenEye OEToolkits 2.0.7	Cc1nc2ccccc2c(n1)NC(C)c3cc(cc(c3)N)C(F)(F)F
CACTVS 3.385	C[C@@H](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F
CACTVS 3.385	C[CH](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F

Name:

~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine

ChEMBL:

CHEMBL5084055

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).