BioLiP

PDB

BioLiP

PDB CCD ID:

Q58

Number of entries in BioLiP:

Chemical formula:

C26 H30 N6 O4

InChI:

InChI=1S/C26H30N6O4/c1-26(15-33)14-29-23-19(26)11-17(13-28-23)20-5-8-27-25(31-20)32-21-4-3-16(12-22(21)35-2)24(34)30-18-6-9-36-10-7-18/h3-5,8,11-13,18,33H,6-7,9-10,14-15H2,1-2H3,(H,28,29)(H,30,34)(H,27,31,32)/t26-/m1/s1

InChIKey:

SSABYHFPMHHFLH-AREMUKBSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO
CACTVS 3.385	COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C@](C)(CO)c4c3)C(=O)NC5CCOCC5
OpenEye OEToolkits 2.0.7	C[C@@]1(CNc2c1cc(cn2)c3ccnc(n3)Nc4ccc(cc4OC)C(=O)NC5CCOCC5)CO
CACTVS 3.385	COc1cc(ccc1Nc2nccc(n2)c3cnc4NC[C](C)(CO)c4c3)C(=O)NC5CCOCC5

Name:

DesF-3R/4076;
4-[[4-[(3~{R})-3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-3-methoxy-~{N}-(oxan-4-yl)benzamide

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).