BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZE

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl2 N5 O S

InChI:

InChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)

InChIKey:

SZKUPGRFEZHAPU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c(n4)c5ccc(s5)Cl)Cl
ACDLabs 12.01	Clc1ccc(s1)c1nc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl
CACTVS 3.385	Clc1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)N5CCCC5)ncc2Cl

Name:

(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone

ChEMBL:

CHEMBL5173813

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).