BioLiP

PDB

BioLiP

PDB CCD ID:

DWD

Number of entries in BioLiP:

Chemical formula:

C23 H22 N4 O3

InChI:

InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1

InChIKey:

JWSHQJYDXNPIKG-QHCPKHFHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)C)c5
CACTVS 3.370	CC(C)COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cncnc5
CACTVS 3.370	CC(C)COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5
OpenEye OEToolkits 1.7.6	CC(C)COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5
OpenEye OEToolkits 1.7.6	CC(C)COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cncnc5

Name:

(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine

ChEMBL:

CHEMBL2177343

ZINC:

ZINC000095571641

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).