BioLiP

PDB

BioLiP

PDB CCD ID:

A1AKT

Number of entries in BioLiP:

Chemical formula:

C11 H14 N4 O2

InChI:

InChI=1S/C11H14N4O2/c1-6(2)8(11(16)17)15-10-7-3-4-12-9(7)13-5-14-10/h3-6,8H,1-2H3,(H,16,17)(H2,12,13,14,15)/t8-/m1/s1

InChIKey:

JDFXIEGECAJIPV-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)Nc1c2cc[nH]c2ncn1
ACDLabs 12.01	O=C(O)C(Nc1ncnc2[NH]ccc21)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)[C@H](C(=O)O)Nc1c2cc[nH]c2ncn1
CACTVS 3.385	CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(O)=O

Name:

N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valine

ChEMBL:

CHEMBL5442075

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).