BioLiP

PDB

BioLiP

PDB CCD ID:

FQU

Number of entries in BioLiP:

Chemical formula:

C17 H21 Br Cl N3 O4

InChI:

InChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1

InChIKey:

STFFHZKFSKKMRC-BMIGLBTASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
CACTVS 3.385	C[CH](O)[CH](N)C(=O)OCCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O
CACTVS 3.385	C[C@@H](O)[C@H](N)C(=O)OCCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O

Name:

5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate

ChEMBL:

CHEMBL4470902

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).