BioLiP

PDB

BioLiP

PDB CCD ID:

R1W

Number of entries in BioLiP:

Chemical formula:

C28 H30 Cl N5 O

InChI:

InChI=1S/C28H30ClN5O/c1-4-24(35)31-23-17-20(6-5-18(23)2)25-26-22(29)11-12-30-28(26)32-27(25)19-7-9-21(10-8-19)34-15-13-33(3)14-16-34/h5-12,17H,4,13-16H2,1-3H3,(H,30,32)(H,31,35)

InChIKey:

NLGFTGWFBAHOPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cc(ccc1C)c2c([nH]c3nccc(Cl)c23)c4ccc(cc4)N5CCN(C)CC5
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cc(ccc1C)c2c3c(ccnc3[nH]c2c4ccc(cc4)N5CCN(CC5)C)Cl

Name:

~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide

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).