BioLiP

PDB

BioLiP

PDB CCD ID:

H6H

Number of entries in BioLiP:

Chemical formula:

C30 H39 N9 O3

InChI:

InChI=1S/C30H39N9O3/c1-37(2)27-23-18-24(29(42)38(19-26(33)41)15-6-5-13-31)39(16-12-25(32)40)28(23)36-30(35-27)34-14-11-20-9-10-21-7-3-4-8-22(21)17-20/h3-4,7-10,17-18H,5-6,11-16,19,31H2,1-2H3,(H2,32,40)(H2,33,41)(H,34,35,36)

InChIKey:

WDNXQKSPKHPWGU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C)c1c2cc(n(c2nc(n1)NCCc3ccc4ccccc4c3)CCC(=O)N)C(=O)N(CCCCN)CC(=O)N
CACTVS 3.385	CN(C)c1nc(NCCc2ccc3ccccc3c2)nc4n(CCC(N)=O)c(cc14)C(=O)N(CCCCN)CC(N)=O

Name:

~{N}-(4-azanylbutyl)-~{N}-(2-azanyl-2-oxidanylidene-ethyl)-7-(3-azanyl-3-oxidanylidene-propyl)-4-(dimethylamino)-2-(2-naphthalen-2-ylethylamino)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).