BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJX

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5 O

InChI:

InChI=1S/C11H15N5O/c1-6(2)8(9(12)17)16-11-7-3-4-13-10(7)14-5-15-11/h3-6,8H,1-2H3,(H2,12,17)(H2,13,14,15,16)/t8-/m1/s1

InChIKey:

RBCLNCQDYKLDOO-MRVPVSSYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL5441741

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).