BioLiP

PDB

BioLiP

PDB CCD ID:

XDJ

Number of entries in BioLiP:

Chemical formula:

C14 H19 N7 O4

InChI:

InChI=1S/C14H19N7O4/c15-7-2-1-3-8(7)21(5-10(23)24)9(22)4-20-6-17-11-12(20)18-14(16)19-13(11)25/h6-8H,1-5,15H2,(H,23,24)(H3,16,18,19,25)/t7-,8-/m0/s1

InChIKey:

WUJTVJFBNNNLRX-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2cnc3C(=O)NC(=Nc23)N
CACTVS 3.385	N[C@H]1CCC[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 2.0.7	c1nc2c(n1CC(=O)N(CC(=O)O)C3CCCC3N)N=C(NC2=O)N
OpenEye OEToolkits 2.0.7	c1nc2c(n1CC(=O)N(CC(=O)O)[C@H]3CCC[C@@H]3N)N=C(NC2=O)N
ACDLabs 12.01	C(O)(CN(C1C(N)CCC1)C(Cn2cnc3c2N=C(N)NC3=O)=O)=O

Name:

N-[(1S,2S)-2-aminocyclopentyl]-N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]glycine

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).