BioLiP

PDB

BioLiP

PDB CCD ID:

A1A84

Number of entries in BioLiP:

Chemical formula:

C11 H12 N4 O

InChI:

InChI=1S/C11H12N4O/c1-2-3-8(6-16)15-11-9-4-5-12-10(9)13-7-14-11/h1,4-5,7-8,16H,3,6H2,(H2,12,13,14,15)/t8-/m0/s1

InChIKey:

AOIANZUADVNHSQ-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C#CCC(CO)Nc1c2cc[nH]c2ncn1
OpenEye OEToolkits 3.1.0.0	C#CC[C@@H](CO)Nc1c2cc[nH]c2ncn1
CACTVS 3.385	OC[C@H](CC#C)Nc1ncnc2[nH]ccc12
CACTVS 3.385	OC[CH](CC#C)Nc1ncnc2[nH]ccc12
ACDLabs 14.52	C#CCC(CO)Nc1ncnc2[NH]ccc21

Name:

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