BioLiP

PDB

BioLiP

PDB CCD ID:

A1AL6

Number of entries in BioLiP:

Chemical formula:

C22 H21 N9 O2

InChI:

InChI=1S/C22H21N9O2/c1-11(2)19(14-4-5-17-22(27-14)29-18(32)9-33-17)30-21-12-6-15(28-20(12)24-10-25-21)13-8-26-31(3)16(13)7-23/h4-6,8,10-11,19H,9H2,1-3H3,(H,27,29,32)(H2,24,25,28,30)/t19-/m0/s1

InChIKey:

PDMCJXOQSPIIAD-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4
OpenEye OEToolkits 2.0.7	CC(C)C(c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1ccc2c(n1)NC(=O)CO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
ACDLabs 12.01	N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2n1)C(C)C
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc5n4

Name:

(4M)-1-methyl-4-(4-{[(1R)-2-methyl-1-(3-oxo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-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).