BioLiP

PDB

BioLiP

PDB CCD ID:

A1ALS

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 S

InChI:

InChI=1S/C14H20N4S/c1-9(2)12(11-4-3-7-19-11)18-14-10-5-6-15-13(10)16-8-17-14/h5-6,8-9,12,19H,3-4,7H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1

InChIKey:

CSWDEIWTSLDYRE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
CACTVS 3.385	CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
OpenEye OEToolkits 2.0.7	CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2
ACDLabs 12.01	CC(C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1

Name:

N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-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).