BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXR

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O S

InChI:

InChI=1S/C15H18N4OS/c1-9(2)12(7-20)19-15-10-6-11(13-4-3-5-21-13)18-14(10)16-8-17-15/h3-6,8-9,12,20H,7H2,1-2H3,(H2,16,17,18,19)/t12-/m0/s1

InChIKey:

CIWCMSZNZAATFB-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cccs3
ACDLabs 14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1cccs1
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cccs3
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3sccc3
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3sccc3

Name:

(2R)-3-methyl-2-{[(6P)-6-(thiophen-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).