BioLiP

PDB

BioLiP

PDB CCD ID:

QS6

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O

InChI:

InChI=1S/C11H14N4O/c16-8-2-1-7(5-8)15-11-9-3-4-12-10(9)13-6-14-11/h3-4,6-8,16H,1-2,5H2,(H2,12,13,14,15)/t7-,8+/m0/s1

InChIKey:

AVBQUGKPWKWVAT-JGVFFNPUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC1CCC(C1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N[C@H]3CC[C@H](C3)O
CACTVS 3.385	O[CH]1CC[CH](C1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)NC3CCC(C3)O

Name:

(1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol

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).