BioLiP

PDB

BioLiP

PDB CCD ID:

A1A68

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O S

InChI:

InChI=1S/C13H14N4OS/c18-7-9(6-10-2-1-5-19-10)17-13-11-3-4-14-12(11)15-8-16-13/h1-5,8-9,18H,6-7H2,(H2,14,15,16,17)/t9-/m0/s1

InChIKey:

PBCUVDASBQODKV-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCC(Nc1ncnc2[NH]ccc12)Cc1cccs1
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)CC(CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[C@H](Cc1sccc1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1cc(sc1)C[C@@H](CO)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	OC[CH](Cc1sccc1)Nc2ncnc3[nH]ccc23

Name:

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