BioLiP

PDB

BioLiP

PDB CCD ID:

A1A77

Number of entries in BioLiP:

Chemical formula:

C12 H17 N5 O

InChI:

InChI=1S/C12H17N5O/c1-16-4-5-17(9(6-16)7-18)12-10-2-3-13-11(10)14-8-15-12/h2-3,8-9,18H,4-7H2,1H3,(H,13,14,15)/t9-/m1/s1

InChIKey:

AHSJKXMQYAVIME-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN1CCN(C(C1)CO)c2c3cc[nH]c3ncn2
CACTVS 3.385	CN1CCN([C@@H](CO)C1)c2ncnc3[nH]ccc23
CACTVS 3.385	CN1CCN([CH](CO)C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	CN1CC(CO)N(CC1)c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	CN1CCN([C@H](C1)CO)c2c3cc[nH]c3ncn2

Name:

[(2R)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-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).