BioLiP

PDB

BioLiP

PDB CCD ID:

XSH

Number of entries in BioLiP:

Chemical formula:

C21 H26 N6 O3

InChI:

InChI=1S/C21H26N6O3/c1-3-5-16(24-13(2)28)20(29)27-10-8-14(9-11-27)12-30-17-7-4-6-15-18(17)19(22)26-21(23)25-15/h1,4,6-7,14,16H,5,8-12H2,2H3,(H,24,28)(H4,22,23,25,26)/t16-/m1/s1

InChIKey:

KEUMDTOQJJKEPR-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2cccc3c2c(nc(n3)N)N
CACTVS 3.385	CC(=O)N[C@H](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23
CACTVS 3.385	CC(=O)N[CH](CC#C)C(=O)N1CCC(CC1)COc2cccc3nc(N)nc(N)c23
OpenEye OEToolkits 2.0.7	CC(=O)NC(CC#C)C(=O)N1CCC(CC1)COc2cccc3c2c(nc(n3)N)N

Name:

~{N}-[(2~{R})-1-[4-[[2,4-bis(azanyl)quinazolin-5-yl]oxymethyl]piperidin-1-yl]-1-oxidanylidene-pent-4-yn-2-yl]ethanamide

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).