BioLiP

PDB

BioLiP

PDB CCD ID:

8II

Number of entries in BioLiP:

Chemical formula:

C18 H18 Cl N5 O

InChI:

InChI=1S/C18H18ClN5O/c19-14-3-1-4-15(12-14)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H,22,23,24)

InChIKey:

IYNDTACKOAXKBJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCCO
ACDLabs 12.01	OCCCNc1nccc(c1)c1ccnc(Nc2cc(Cl)ccc2)n1

Name:

3-({4-[2-(3-chloroanilino)pyrimidin-4-yl]pyridin-2-yl}amino)propan-1-ol

ChEMBL:

CHEMBL300389

ZINC:

ZINC000001541868

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).