BioLiP

PDB

BioLiP

PDB CCD ID:

77A

Number of entries in BioLiP:

Chemical formula:

C17 H22 Cl N5 O3

InChI:

InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1

InChIKey:

GIAYFZLMPSVQDV-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[C@@H](C)CN(C)C)n2
OpenEye OEToolkits 1.5.0	CC(CN(C)C)Oc1cncc(n1)NC(=O)Nc2cc(ccc2OC)Cl
ACDLabs 10.04	Clc1cc(c(OC)cc1)NC(=O)Nc2nc(OC(CN(C)C)C)cnc2
OpenEye OEToolkits 1.5.0	C[C@@H](CN(C)C)Oc1cncc(n1)NC(=O)Nc2cc(ccc2OC)Cl
CACTVS 3.341	COc1ccc(Cl)cc1NC(=O)Nc2cncc(O[CH](C)CN(C)C)n2

Name:

1-(5-CHLORO-2-METHOXYPHENYL)-3-{6-[2-(DIMETHYLAMINO)-1-METHYLETHOXY]PYRAZIN-2-YL}UREA

DrugBank:

DB07228

ZINC:

ZINC000014958152

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).