BioLiP

PDB

BioLiP

PDB CCD ID:

76P

Number of entries in BioLiP:

Chemical formula:

C16 H20 N4 O3

InChI:

InChI=1S/C16H20N4O3/c1-19(2)11-3-6-13(7-4-11)23-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h5,8-11,13H,3-4,6-7H2,1-2H3/t11-,13-

InChIKey:

UCYLWJABRYZSHN-AULYBMBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C)C1CCC(CC1)Oc2c3cc(ccc3ncn2)[N+](=O)[O-]
CACTVS 3.385	CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O
CACTVS 3.385	CN(C)[C@H]1CC[C@@H](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O

Name:

~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine

ChEMBL:

CHEMBL4079234

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).