BioLiP

PDB

BioLiP

PDB CCD ID:

FQR

Number of entries in BioLiP:

Chemical formula:

C16 H17 Br Cl N3 O4

InChI:

InChI=1S/C16H17BrClN3O4/c1-9(22)14(19)16(24)25-5-3-2-4-21-8-20-13-7-11(17)12(18)6-10(13)15(21)23/h2-3,6-9,14,22H,4-5,19H2,1H3/b3-2+/t9-,14+/m1/s1

InChIKey:

MQNOSNHJDCSEMB-XKKUMHBKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH](N)C(=O)OCC=CCN1C=Nc2cc(Br)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7	CC(C(C(=O)OCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
CACTVS 3.385	C[C@@H](O)[C@H](N)C(=O)OC/C=C/CN1C=Nc2cc(Br)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C(=O)OC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O

Name:

[(E)-4-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)but-2-enyl] (2S,3R)-2-azanyl-3-oxidanyl-butanoate

ChEMBL:

CHEMBL4539528

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).