BioLiP

PDB

BioLiP

PDB CCD ID:

A1ANQ

Number of entries in BioLiP:

Chemical formula:

C23 H22 N8 O2

InChI:

InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1

InChIKey:

HIBYLZIZKUOGJT-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5c4
ACDLabs 12.01	N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c1)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C

Name:

(4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile

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).