BioLiP

PDB

BioLiP

PDB CCD ID:

WS0

Number of entries in BioLiP:

Chemical formula:

C22 H26 N4 O3

InChI:

InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-

InChIKey:

FUIYMYNYUHVDPT-HDJSIYSDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C
CACTVS 3.385	CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[CH]4CC[CH](CC4)CC(O)=O
CACTVS 3.385	CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4)CC(O)=O
ACDLabs 12.01	O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C

Name:

{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid

ChEMBL:

CHEMBL473967

ZINC:

ZINC000147228368

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).