BioLiP

PDB

BioLiP

PDB CCD ID:

A1A9J

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O

InChI:

InChI=1S/C12H16N4O/c17-6-9(5-8-1-2-8)16-12-10-3-4-13-11(10)14-7-15-12/h3-4,7-9,17H,1-2,5-6H2,(H2,13,14,15,16)/t9-/m0/s1

InChIKey:

RSZKCQYHVPKSDN-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)NC(CC3CC3)CO
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N[C@@H](CC3CC3)CO
CACTVS 3.385	OC[C@H](CC1CC1)Nc2ncnc3[nH]ccc23
ACDLabs 14.52	OCC(CC1CC1)Nc1ncnc2[NH]ccc21
CACTVS 3.385	OC[CH](CC1CC1)Nc2ncnc3[nH]ccc23

Name:

(2S)-3-cyclopropyl-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).