BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9R

Number of entries in BioLiP:

Chemical formula:

C12 H13 N5 O S

InChI:

InChI=1S/C12H13N5OS/c18-6-8(5-10-13-3-4-19-10)17-12-9-1-2-14-11(9)15-7-16-12/h1-4,7-8,18H,5-6H2,(H2,14,15,16,17)/t8-/m0/s1

InChIKey:

VOXUMPLFLCOCJT-QMMMGPOBSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCC(Nc1ncnc2[NH]ccc12)Cc1nccs1
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(Cc3nccs3)CO
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](Cc3nccs3)CO
CACTVS 3.385	OC[C@H](Cc1sccn1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[CH](Cc1sccn1)Nc2ncnc3[nH]ccc23

Name:

(2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-(1,3-thiazol-2-yl)propan-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).