BioLiP

PDB

BioLiP

PDB CCD ID:

Q8J

Number of entries in BioLiP:

Chemical formula:

C24 H30 N6 O2

InChI:

InChI=1S/C24H30N6O2/c1-2-28-9-11-29(12-10-28)24(31)27-23-15-18(3-8-26-23)21-17-30(19-5-13-32-14-6-19)22-16-25-7-4-20(21)22/h3-4,7-8,15-17,19H,2,5-6,9-14H2,1H3,(H,26,27,31)

InChIKey:

SAZIAQSVBIWIDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(c4c3ccnc4)C5CCOCC5
CACTVS 3.385	CCN1CCN(CC1)C(=O)Nc2cc(ccn2)c3cn(C4CCOCC4)c5cnccc35
ACDLabs 12.01	C(N1CCN(CC1)C(=O)Nc5cc(c3cn(C2CCOCC2)c4cnccc34)ccn5)C

Name:

4-ethyl-N-{4-[1-(oxan-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]pyridin-2-yl}piperazine-1-carboxamide

ChEMBL:

CHEMBL4636064

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).