BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXZ

Number of entries in BioLiP:

Chemical formula:

C16 H17 N5 O S

InChI:

InChI=1S/C16H17N5OS/c1-9(2)13(7-22)21-16-11-5-12(20-15(11)18-8-19-16)10-3-4-23-14(10)6-17/h3-5,8-9,13,22H,7H2,1-2H3,(H2,18,19,20,21)/t13-/m0/s1

InChIKey:

DRKVDXJPFFUETJ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccsc3C#N
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3ccsc3C#N
ACDLabs 14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccsc1C#N
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3ccsc3C#N
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccsc3C#N

Name:

(3P)-3-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)thiophene-2-carbonitrile

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).