BioLiP

PDB

BioLiP

PDB CCD ID:

RQC

Number of entries in BioLiP:

Chemical formula:

C14 H17 N5 O4

InChI:

InChI=1S/C14H17N5O4/c1-18-12-9(6-15-18)13(21)17-10(16-12)2-3-11(20)19-5-4-8(7-19)14(22)23/h6,8H,2-5,7H2,1H3,(H,22,23)(H,16,17,21)/t8-/m1/s1

InChIKey:

DQMGMSFESKLRGX-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CC[C@H](C3)C(=O)O
CACTVS 3.385	Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[C@H](C3)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1c2c(cn1)C(=O)NC(=N2)CCC(=O)N3CCC(C3)C(=O)O
CACTVS 3.385	Cn1ncc2C(=O)NC(=Nc12)CCC(=O)N3CC[CH](C3)C(O)=O
ACDLabs 12.01	O=C(O)C1CCN(C1)C(=O)CCC1=Nc2c(cnn2C)C(=O)N1

Name:

(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]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).