BioLiP

PDB

BioLiP

PDB CCD ID:

DD3

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O

InChI:

InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1

InChIKey:

IDHINEMSCUFEIP-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C[C@@H](c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N)N
CACTVS 3.341	C[CH](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3
CACTVS 3.341	C[C@H](Oc1cccc2nc(N)nc(N)c12)c3cccc(Cl)c3
ACDLabs 10.04	Clc1cccc(c1)C(Oc3c2c(nc(nc2N)N)ccc3)C
OpenEye OEToolkits 1.5.0	CC(c1cccc(c1)Cl)Oc2cccc3c2c(nc(n3)N)N

Name:

5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

ChEMBL:

CHEMBL253976

DrugBank:

DB07644

ZINC:

ZINC000028971518

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).