BioLiP

PDB

BioLiP

PDB CCD ID:

FQL

Number of entries in BioLiP:

Chemical formula:

C17 H20 Cl2 N4 O3

InChI:

InChI=1S/C17H20Cl2N4O3/c1-10(24)15(20-2)16(25)21-5-3-4-6-23-9-22-14-8-13(19)12(18)7-11(14)17(23)26/h3-4,7-10,15,20,24H,5-6H2,1-2H3,(H,21,25)/b4-3+/t10-,15+/m1/s1

InChIKey:

JMUJNICGYNVYJM-BXFHZFJXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[CH]([CH](C)O)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7	CC(C(C(=O)NCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O
CACTVS 3.385	CN[C@@H]([C@@H](C)O)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O

Name:

(2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide

ChEMBL:

CHEMBL4739986

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).