BioLiP

PDB

BioLiP

PDB CCD ID:

XDD

Number of entries in BioLiP:

Chemical formula:

C14 H19 N7 O3

InChI:

InChI=1S/C14H19N7O3/c15-8-2-1-3-9(8)21(5-11(23)24)10(22)4-20-7-19-12-13(16)17-6-18-14(12)20/h6-9H,1-5,15H2,(H,23,24)(H2,16,17,18)/t8-,9-/m0/s1

InChIKey:

ZTNYOEGLXUSDRB-IUCAKERBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(n1cnc2c1ncnc2N)C(=O)N(CC(O)=O)C3CCCC3N
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)C3CCCC3N)N
CACTVS 3.385	N[CH]1CCC[CH]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7	c1nc(c2c(n1)n(cn2)CC(=O)N(CC(=O)O)[C@H]3CCC[C@@H]3N)N
CACTVS 3.385	N[C@H]1CCC[C@@H]1N(CC(O)=O)C(=O)Cn2cnc3c(N)ncnc23

Name:

N-[(1S,2S)-2-aminocyclopentyl]-N-[(6-amino-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).