BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9V

Number of entries in BioLiP:

Chemical formula:

C14 H21 N5 O

InChI:

InChI=1S/C14H21N5O/c20-9-11(8-19-6-2-1-3-7-19)18-14-12-4-5-15-13(12)16-10-17-14/h4-5,10-11,20H,1-3,6-9H2,(H2,15,16,17,18)/t11-/m0/s1

InChIKey:

YEEGJHOSBGROQX-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CN3CCCCC3)CO
CACTVS 3.385	OC[CH](CN1CCCCC1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CN3CCCCC3)CO
ACDLabs 14.52	OCC(Nc1ncnc2[NH]ccc21)CN1CCCCC1
CACTVS 3.385	OC[C@H](CN1CCCCC1)Nc2ncnc3[nH]ccc23

Name:

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