BioLiP

PDB

BioLiP

PDB CCD ID:

1RJ

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N5 O

InChI:

InChI=1S/C18H18FN5O/c1-21-9-15(11-4-2-5-12(19)8-11)24-18-14-7-3-6-13(17(20)25)16(14)22-10-23-18/h2-8,10,15,21H,9H2,1H3,(H2,20,25)(H,22,23,24)/t15-/m1/s1

InChIKey:

RBMOLIOJAWRTIV-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1cccc(c1)C(CNC)Nc1ncnc2c1cccc2C(N)=O
CACTVS 3.385	CNC[CH](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3
OpenEye OEToolkits 2.0.7	CNCC(c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N
OpenEye OEToolkits 2.0.7	CNC[C@H](c1cccc(c1)F)Nc2c3cccc(c3ncn2)C(=O)N
CACTVS 3.385	CNC[C@@H](Nc1ncnc2c(cccc12)C(N)=O)c3cccc(F)c3

Name:

4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide

ChEMBL:

CHEMBL3685329

ZINC:

ZINC000114343430

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).