BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAJ

Number of entries in BioLiP:

Chemical formula:

C11 H16 N4 O

InChI:

InChI=1S/C11H16N4O/c1-3-9(7(2)16)15-11-8-4-5-12-10(8)13-6-14-11/h4-7,9,16H,3H2,1-2H3,(H2,12,13,14,15)/t7-,9+/m1/s1

InChIKey:

VYTCPBZTRGOQDC-APPZFPTMSA-N

SMILES:

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

Name:

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