BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKI

Number of entries in BioLiP:

Chemical formula:

C13 H16 Br N5 O2

InChI:

InChI=1S/C13H16BrN5O2/c1-8(2-3-19-4-5-21-13(19)20)18-12-10-9(14)6-15-11(10)16-7-17-12/h6-8H,2-5H2,1H3,(H2,15,16,17,18)/t8-/m1/s1

InChIKey:

AFIGFQHYOWWULG-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](CCN1CCOC1=O)Nc2ncnc3[nH]cc(Br)c23
CACTVS 3.385	C[C@H](CCN1CCOC1=O)Nc2ncnc3[nH]cc(Br)c23
OpenEye OEToolkits 3.1.0.0	CC(CCN1CCOC1=O)Nc2c3c(c[nH]c3ncn2)Br
ACDLabs 14.52	Brc1c[NH]c2ncnc(NC(C)CCN3CCOC3=O)c12
OpenEye OEToolkits 3.1.0.0	C[C@H](CCN1CCOC1=O)Nc2c3c(c[nH]c3ncn2)Br

Name:

3-{(3R)-3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butyl}-1,3-oxazolidin-2-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).