BioLiP

PDB

BioLiP

PDB CCD ID:

E4O

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl2 N4 O3

InChI:

InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1

InChIKey:

YXMAQAPNMNRQQB-XKKUMHBKSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL4456016

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).