BioLiP

PDB

BioLiP

PDB CCD ID:

J07

Number of entries in BioLiP:

Chemical formula:

C20 H23 Cl N6 O

InChI:

InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)

InChIKey:

ARMFMDYRYOKSOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
ACDLabs 10.04	O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)c3c2ccccc2nc3)CC4
OpenEye OEToolkits 1.5.0	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl

Name:

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

ChEMBL:

CHEMBL248176

DrugBank:

DB08005

ZINC:

ZINC000016052346

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).