BioLiP

PDB

BioLiP

PDB CCD ID:

A1AMJ

Number of entries in BioLiP:

Chemical formula:

C22 H25 N7 O2

InChI:

InChI=1S/C22H25N7O2/c1-5-23-21(30)17-9-15-19(27-17)24-10-25-20(15)28-18(12(2)3)13-6-7-16-14(8-13)22(31)29(4)11-26-16/h6-12,18H,5H2,1-4H3,(H,23,30)(H2,24,25,27,28)/t18-/m0/s1

InChIKey:

QSOWSMQWVSSXPN-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C
ACDLabs 12.01	CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2N=CN(C)C(=O)c2c1)C(C)C
OpenEye OEToolkits 2.0.7	CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)C(=O)N(C=N4)C)C(C)C
CACTVS 3.385	CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1
CACTVS 3.385	CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4N=CN(C)C(=O)c4c3)c2c1

Name:

N-ethyl-4-{[(1S)-2-methyl-1-(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-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).