BioLiP

PDB

BioLiP

PDB CCD ID:

NRR

Number of entries in BioLiP:

Chemical formula:

C27 H29 N5 O

InChI:

InChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10-

InChIKey:

JFOIWAWELQEHHK-KHPPLWFESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN1CCN(CC1)c2ccc(cc2)c3cc4c5cc(ccc5[nH]c4nc3)C(=O)C=CN(C)C
CACTVS 3.385	CN(C)\C=C/C(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5
CACTVS 3.385	CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5

Name:

3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one

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).