BioLiP

PDB

BioLiP

PDB CCD ID:

B5U

Number of entries in BioLiP:

Chemical formula:

C27 H34 N6 O2

InChI:

InChI=1S/C27H34N6O2/c1-19-5-6-21(17-20(19)2)24-18-29-27(25(31-24)26(28)34)30-22-7-9-23(10-8-22)35-16-4-11-33-14-12-32(3)13-15-33/h5-10,17-18H,4,11-16H2,1-3H3,(H2,28,34)(H,29,30)

InChIKey:

SMJHCUSNBTWDKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1C)c2cnc(c(n2)C(=O)N)Nc3ccc(cc3)OCCCN4CCN(CC4)C
CACTVS 3.385	CN1CCN(CCCOc2ccc(Nc3ncc(nc3C(N)=O)c4ccc(C)c(C)c4)cc2)CC1
ACDLabs 12.01	O=C(N)c2nc(c1ccc(c(c1)C)C)cnc2Nc4ccc(OCCCN3CCN(CC3)C)cc4

Name:

6-(3,4-dimethylphenyl)-3-[[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]amino]pyrazine-2-carboxamide

ZINC:

ZINC000095921141

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).