BioLiP

PDB

BioLiP

PDB CCD ID:

WXD

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O2 S

InChI:

InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m0/s1

InChIKey:

KOOLXXAPHSXXFR-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12
OpenEye OEToolkits 2.0.7	CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)S(=O)(=O)C
CACTVS 3.385	CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)[S](C)(=O)=O)c12
ACDLabs 12.01	c3(N1CCCC(C1)S(C)(=O)=O)c2c(CC)cnc2ncn3
OpenEye OEToolkits 2.0.7	CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C

Name:

5-ethyl-4-[(3S)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

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).