BioLiP

PDB

BioLiP

PDB CCD ID:

1N3

Number of entries in BioLiP:

Chemical formula:

C21 H25 Br N6 O2

InChI:

InChI=1S/C21H25BrN6O2/c1-30-14-5-3-13(4-6-14)18-27-17-16(15(22)11-26-19(17)28-18)24-9-2-10-25-20(29)21(12-23)7-8-21/h3-6,11H,2,7-10,12,23H2,1H3,(H,25,29)(H2,24,26,27,28)

InChIKey:

XUELBKVSGYWSKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCCCNc3c(Br)cnc2c3nc(c1ccc(OC)cc1)n2)C4(CN)CC4
OpenEye OEToolkits 1.7.6	COc1ccc(cc1)c2[nH]c3c(n2)c(c(cn3)Br)NCCCNC(=O)C4(CC4)CN
CACTVS 3.370	COc1ccc(cc1)c2[nH]c3ncc(Br)c(NCCCNC(=O)C4(CN)CC4)c3n2

Name:

1-(aminomethyl)-N-(3-{[6-bromo-2-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]amino}propyl)cyclopropanecarboxamide

ChEMBL:

CHEMBL2011932

ZINC:

ZINC000084603150

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).