BioLiP

PDB

BioLiP

PDB CCD ID:

8BM

Number of entries in BioLiP:

Chemical formula:

C25 H35 N9 O

InChI:

InChI=1S/C25H35N9O/c1-17(2)34-16-26-22-23(27-19-5-7-21(8-6-19)32-13-11-31(4)12-14-32)29-25(30-24(22)34)28-20-9-10-33(15-20)18(3)35/h5-8,16-17,20H,9-15H2,1-4H3,(H2,27,28,29,30)/t20-/m0/s1

InChIKey:

ACTNABQUCQIOKX-FQEVSTJZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1CC(CN1C(C)=O)Nc5nc(Nc3ccc(N2CCN(C)CC2)cc3)c4ncn(c4n5)C(C)C
OpenEye OEToolkits 2.0.6	CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)NC5CCN(C5)C(=O)C
CACTVS 3.385	CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[C@H]5CCN(C5)C(C)=O)nc12
CACTVS 3.385	CC(C)n1cnc2c(Nc3ccc(cc3)N4CCN(C)CC4)nc(N[CH]5CCN(C5)C(C)=O)nc12
OpenEye OEToolkits 2.0.6	CC(C)n1cnc2c1nc(nc2Nc3ccc(cc3)N4CCN(CC4)C)N[C@H]5CCN(C5)C(=O)C

Name:

4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium;
1-[(3S)-3-{[6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-9-(propan-2-yl)-9H-purin-2-yl]amino}pyrrolidin-1-yl]ethan-1-one

ChEMBL:

CHEMBL4206604

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).