BioLiP

PDB

BioLiP

PDB CCD ID:

Q0B

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N5 O2

InChI:

InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)

InChIKey:

JFHMDUNXLJNQOU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N
OpenEye OEToolkits 1.9.2	CCOCCCNC(=O)c1c2c(nc3ccccc3n2)n(c1N)c4ccccc4Cl
CACTVS 3.385	CCOCCCNC(=O)c1c(N)n(c2ccccc2Cl)c3nc4ccccc4nc13

Name:

2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

ZINC:

ZINC000002195776

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).