BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6B

Number of entries in BioLiP:

Chemical formula:

C31 H26 Cl F4 N7 O2

InChI:

InChI=1S/C31H26ClF4N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)23(35)24(36)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3

InChIKey:

QRRJEUIQLZNPIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccnc(c1N2c3c(cc(c(n3)c4c(c(c(c(c4F)F)F)F)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(F)c(F)c(F)c5F)C#N

Name:

Glecirasib bound form;
7-[2-azanyl-3,4,5,6-tetrakis(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:

CHEMBL5314518

DrugBank:

DB18744

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).