BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJL

Number of entries in BioLiP:

Chemical formula:

C13 H14 N4 O4

InChI:

InChI=1S/C13H14N4O4/c1-21-13(12(19)20)3-5-17(6-13)11(18)9-8-2-4-14-10(8)16-7-15-9/h2,4,7H,3,5-6H2,1H3,(H,19,20)(H,14,15,16)/t13-/m1/s1

InChIKey:

YEFYXGDSKBIWST-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
CACTVS 3.385	CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
OpenEye OEToolkits 2.0.7	CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
ACDLabs 12.01	COC1(CCN(C1)C(=O)c1ncnc2[NH]ccc21)C(=O)O
CACTVS 3.385	CO[C@@]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O

Name:

(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid

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).