BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9D

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c1-8-3-5-16(10(8)6-17)12-9-2-4-13-11(9)14-7-15-12/h2,4,7-8,10,17H,3,5-6H2,1H3,(H,13,14,15)/t8-,10+/m0/s1

InChIKey:

GLBJAWVQVVRTCU-WCBMZHEXSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCC1C(C)CCN1c1ncnc2[NH]ccc12
CACTVS 3.385	C[CH]1CCN([CH]1CO)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC1CCN(C1CO)c2c3cc[nH]c3ncn2
OpenEye OEToolkits 3.1.0.0	C[C@H]1CCN([C@@H]1CO)c2c3cc[nH]c3ncn2
CACTVS 3.385	C[C@H]1CCN([C@@H]1CO)c2ncnc3[nH]ccc23

Name:

[(2S,3S)-3-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol

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).