BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6U

Number of entries in BioLiP:

Chemical formula:

C12 H16 N4 O2

InChI:

InChI=1S/C12H16N4O2/c17-6-10(18)9-2-1-5-16(9)12-8-3-4-13-11(8)14-7-15-12/h3-4,7,9-10,17-18H,1-2,5-6H2,(H,13,14,15)/t9-,10+/m1/s1

InChIKey:

KZXYBXYKMLWRRI-ZJUUUORDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3[C@H](CO)O
CACTVS 3.385	OC[C@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC3C(CO)O
ACDLabs 14.52	OCC(O)C1CCCN1c1ncnc2[NH]ccc12

Name:

(1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethane-1,2-diol

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).