BioLiP

PDB

BioLiP

PDB CCD ID:

A1AL0

Number of entries in BioLiP:

Chemical formula:

C14 H18 N6

InChI:

InChI=1S/C14H18N6/c1-9(2)12(10-6-18-20(3)7-10)19-14-11-4-5-15-13(11)16-8-17-14/h4-9,12H,1-3H3,(H2,15,16,17,19)/t12-/m0/s1

InChIKey:

LBBFMTWSULDMQR-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C(c1cnn(c1)C)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](c1cnn(c1)C)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3cnn(C)c3
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)c3cnn(C)c3
ACDLabs 12.01	Cn1cc(cn1)C(Nc1ncnc2[NH]ccc12)C(C)C

Name:

N-[(1S)-2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

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).