BioLiP

PDB

BioLiP

PDB CCD ID:

GJD

Number of entries in BioLiP:

Chemical formula:

C12 H18 N6 O2

InChI:

InChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1

InChIKey:

RFNYKYSEMVFRHS-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(nc(N)c(C(=O)N)cn1)N2CC(NC(CC)=O)CC2
OpenEye OEToolkits 2.0.6	CCC(=O)NC1CCN(C1)c2ncc(c(n2)N)C(=O)N
CACTVS 3.385	CCC(=O)N[CH]1CCN(C1)c2ncc(C(N)=O)c(N)n2
OpenEye OEToolkits 2.0.6	CCC(=O)N[C@H]1CCN(C1)c2ncc(c(n2)N)C(=O)N
CACTVS 3.385	CCC(=O)N[C@H]1CCN(C1)c2ncc(C(N)=O)c(N)n2

Name:

4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide

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).