BioLiP

PDB

BioLiP

PDB CCD ID:

A1A65

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O

InChI:

InChI=1S/C13H18N4O/c1-13(2,18)10-4-3-7-17(10)12-9-5-6-14-11(9)15-8-16-12/h5-6,8,10,18H,3-4,7H2,1-2H3,(H,14,15,16)/t10-/m0/s1

InChIKey:

XCKSFBNJMCSRHO-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C1CCCN1c2c3cc[nH]c3ncn2)O
CACTVS 3.385	CC(C)(O)[C@@H]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC(C)([C@@H]1CCCN1c2c3cc[nH]c3ncn2)O
ACDLabs 14.52	CC(C)(O)C1CCCN1c1ncnc2[NH]ccc12
CACTVS 3.385	CC(C)(O)[CH]1CCCN1c2ncnc3[nH]ccc23

Name:

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