BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMI

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O2 S

InChI:

InChI=1S/C18H22N4O2S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)25(23)8-7-24-14/h3-4,9-11,16H,5-8H2,1-2H3,(H2,19,20,21,22)/t16?,25-/m0/s1

InChIKey:

FJVNBBKEGGOLRS-JIKORUOASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)[S@@](=O)CCO2)Nc3c4c(ncn3)NCC4
CACTVS 3.385	CC(C)[CH](Nc1ncnc2NCCc12)c3ccc4OCC[S](=O)c4c3
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4
ACDLabs 12.01	CC(C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1

Name:

(4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one

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).