BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKQ

Number of entries in BioLiP:

Chemical formula:

C13 H14 Br N5 O

InChI:

InChI=1S/C13H14BrN5O/c14-8-3-1-2-4-9(8)19-13-10-7(11(15)20)5-16-12(10)17-6-18-13/h3,5-6,9H,1-2,4H2,(H2,15,20)(H2,16,17,18,19)/t9-/m0/s1

InChIKey:

OITFOMNCKMCNBF-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c(c2c([nH]1)ncnc2NC3CCCC=C3Br)C(=O)N
CACTVS 3.385	NC(=O)c1c[nH]c2ncnc(N[C@H]3CCCC=C3Br)c12
OpenEye OEToolkits 3.1.0.0	c1c(c2c([nH]1)ncnc2N[C@H]3CCCC=C3Br)C(=O)N
CACTVS 3.385	NC(=O)c1c[nH]c2ncnc(N[CH]3CCCC=C3Br)c12
ACDLabs 14.52	BrC1=CCCCC1Nc1ncnc2[NH]cc(c21)C(N)=O

Name:

4-{[(1S)-2-bromocyclohex-2-en-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

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).