BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9N

Number of entries in BioLiP:

Chemical formula:

C12 H18 N4 O

InChI:

InChI=1S/C12H18N4O/c1-4-9(12(2,3)17)16-11-8-5-6-13-10(8)14-7-15-11/h5-7,9,17H,4H2,1-3H3,(H2,13,14,15,16)/t9-/m1/s1

InChIKey:

GNZPGGWINUDORD-SECBINFHSA-N

SMILES:

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

Name:

(3R)-2-methyl-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).