BioLiP

PDB

BioLiP

PDB CCD ID:

A1A97

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O

InChI:

InChI=1S/C14H20N4O/c19-8-11(7-10-3-1-2-4-10)18-14-12-5-6-15-13(12)16-9-17-14/h5-6,9-11,19H,1-4,7-8H2,(H2,15,16,17,18)/t11-/m0/s1

InChIKey:

AFFQKUXRBCCIQK-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3CCCC3)CO
CACTVS 3.385	OC[CH](CC1CCCC1)Nc2ncnc3[nH]ccc23
ACDLabs 14.52	OCC(CC1CCCC1)Nc1ncnc2[NH]ccc21
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC3CCCC3)CO
CACTVS 3.385	OC[C@H](CC1CCCC1)Nc2ncnc3[nH]ccc23

Name:

(2S)-3-cyclopentyl-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).