BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXS

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O

InChI:

InChI=1S/C15H19N5O/c1-9(2)13(7-21)20-15-10-6-12(11-4-3-5-16-11)19-14(10)17-8-18-15/h3-6,8-9,13,16,21H,7H2,1-2H3,(H2,17,18,19,20)/t13-/m0/s1

InChIKey:

PAEVIRXBHNFVGK-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccc[nH]3
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccc[nH]3
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3[nH]ccc3
ACDLabs 14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccc[NH]1
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3[nH]ccc3

Name:

(2R)-3-methyl-2-{[(6M)-6-(1H-pyrrol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-1-ol

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).