BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6C

Number of entries in BioLiP:

Chemical formula:

C31 H27 Cl3 F N7 O2

InChI:

InChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3

InChIKey:

IBNSEKBMYPAXNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(cc(c4F)Cl)Cl)N)Cl)C(=C(C2=O)C#N)N5CCN(CC5)C(=O)C=C)C(C)C
CACTVS 3.385	CC(C)c1nccc(C)c1N2C(=O)C(=C(N3CCN(CC3)C(=O)C=C)c4cc(Cl)c(nc24)c5c(N)c(Cl)cc(Cl)c5F)C#N

Name:

7-[2-azanyl-3,5-bis(chloranyl)-6-fluoranyl-phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

ChEMBL:

CHEMBL4859820

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).