BioLiP

PDB

BioLiP

PDB CCD ID:

706

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O

InChI:

InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

InChIKey:

RAHBGWKEPAQNFF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C
CACTVS 3.341	CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
ACDLabs 10.04	O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C

Name:

N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

ChEMBL:

CHEMBL572881

DrugBank:

DB05575

ZINC:

ZINC000018710082

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).