BioLiP

PDB

BioLiP

PDB CCD ID:

A1IMP

Number of entries in BioLiP:

Chemical formula:

C28 H32 Cl N5 O5

InChI:

InChI=1S/C28H32ClN5O5/c1-27(2)20-12-11-19(15-21(20)28(3,4)34(27)38)39-25-30-23-22(33(25)16-17-7-9-18(29)10-8-17)24(36)32(13-6-14-35)26(37)31(23)5/h7-12,15,35,38H,6,13-14,16H2,1-5H3

InChIKey:

KVWONESNCHOGAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4ccc5c(c4)C(C)(C)N(O)C5(C)C)nc12
OpenEye OEToolkits 2.0.7	CC1(c2ccc(cc2C(N1O)(C)C)Oc3nc4c(n3Cc5ccc(cc5)Cl)C(=O)N(C(=O)N4C)CCCO)C

Name:

7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-(1,1,3,3-tetramethyl-2-oxidanyl-isoindol-5-yl)oxy-purine-2,6-dione

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).