BioLiP

PDB

BioLiP

PDB CCD ID:

0JH

Number of entries in BioLiP:

Chemical formula:

C24 H29 N5 O3

InChI:

InChI=1S/C24H29N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,14,17,30H,5,10-12H2,1-4H3,(H2,26,27,28)/t17-/m0/s1

InChIKey:

YQNJEMHLWSEPFO-KRWDZBQOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO)N)c3ccc(cc3)C
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)C[C@@H](C#N)C(=O)OC(C)(C)C
CACTVS 3.370	Cc1ccc(cc1)c2c(C[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23
CACTVS 3.370	Cc1ccc(cc1)c2c(C[CH](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)c2c(n(c3c2c(ncn3)N)CCCO)CC(C#N)C(=O)OC(C)(C)C

Name:

tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate;
(E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form

ZINC:

ZINC000095921126

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).