BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKC

Number of entries in BioLiP:

Chemical formula:

C14 H16 Cl N5 O

InChI:

InChI=1S/C14H16ClN5O/c15-11-5-10-13(19-11)17-7-18-14(10)20-8-2-1-3-9(20)6-16-12(21)4-8/h5,7-9H,1-4,6H2,(H,16,21)(H,17,18,19)/t8-,9+/m1/s1

InChIKey:

YQNFICZZYFQQBS-BDAKNGLRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c2c([nH]c1Cl)ncnc2N3[C@@H]4CCC[C@H]3CNC(=O)C4
OpenEye OEToolkits 3.1.0.0	c1c2c([nH]c1Cl)ncnc2N3C4CCCC3CNC(=O)C4
CACTVS 3.385	Clc1[nH]c2ncnc(N3[CH]4CCC[CH]3CC(=O)NC4)c2c1
ACDLabs 14.52	Clc1cc2c([NH]1)ncnc2N1C2CCCC1CNC(=O)C2
CACTVS 3.385	Clc1[nH]c2ncnc(N3[C@H]4CCC[C@@H]3CC(=O)NC4)c2c1

Name:

(1S,6R)-10-(6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,10-diazabicyclo[4.3.1]decan-4-one

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).