BioLiP

PDB

BioLiP

PDB CCD ID:

W9D

Number of entries in BioLiP:

Chemical formula:

C24 H22 N6 O4

InChI:

InChI=1S/C24H22N6O4/c1-24(2)18-10-15(8-9-16(18)22(32)34-24)27-23-25-11-17(21-30-26-13-33-21)20(29-23)28-19(12-31)14-6-4-3-5-7-14/h3-11,13,19,31H,12H2,1-2H3,(H2,25,27,28,29)/t19-/m1/s1

InChIKey:

RVSSNRBUPQUIEG-LJQANCHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5ocnn5)cc12
OpenEye OEToolkits 2.0.7	CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco5)C
OpenEye OEToolkits 2.0.7	CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nnco5)C
ACDLabs 12.01	c1cc(cc2c1C(OC2(C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc5
CACTVS 3.385	CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5ocnn5)cc12

Name:

5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one

ChEMBL:

CHEMBL4748154

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).