BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBY

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O

InChI:

InChI=1S/C10H14N4O/c1-6(7(2)15)14-10-8-3-4-11-9(8)12-5-13-10/h3-7,15H,1-2H3,(H2,11,12,13,14)/t6-,7+/m1/s1

InChIKey:

NQVAINCTHXPPAZ-RQJHMYQMSA-N

SMILES:

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

Name:

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