BioLiP

PDB

BioLiP

PDB CCD ID:

QPY

Number of entries in BioLiP:

Chemical formula:

C24 H25 N9 O5

InChI:

InChI=1S/C24H25N9O5/c25-19-17-21(28-12-27-19)32(13-29-17)10-8-26-22(35)16-18(34)23(36)31-20(30-16)15-7-4-9-33(15)24(37)38-11-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,34H,4,7-11H2,(H,26,35)(H2,25,27,28)(H,30,31,36)/t15-/m0/s1

InChIKey:

GEKIERMMQOYZBF-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[CH]4CCCN4C(=O)OCc5ccccc5)cnc12
CACTVS 3.385	Nc1ncnc2n(CCNC(=O)C3=C(O)C(=O)NC(=N3)[C@@H]4CCCN4C(=O)OCc5ccccc5)cnc12
ACDLabs 12.01	C(c1ccccc1)OC(N5C(C=4NC(=O)C(O)=C(C(=O)NCCn3cnc2c(ncnc23)N)N=4)CCC5)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N

Name:

benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate

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).