BioLiP

PDB

BioLiP

PDB CCD ID:

VY1

Number of entries in BioLiP:

Chemical formula:

C19 H27 N9 O3 S

InChI:

InChI=1S/C19H27N9O3S/c1-21-32(29,30)27-4-2-14(12-27)28-5-3-15-16(13-10-22-18(20)23-11-13)24-19(25-17(15)28)26-6-8-31-9-7-26/h10-11,14,21H,2-9,12H2,1H3,(H2,20,22,23)/t14-/m0/s1

InChIKey:

GDUURIYHJNAYDO-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNS(=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
OpenEye OEToolkits 2.0.7	CNS(=O)(=O)N1CCC(C1)N2CCc3c2nc(nc3c4cnc(nc4)N)N5CCOCC5
ACDLabs 12.01	c1c(cnc(n1)N)c5c2c(N(CC2)C3CCN(C3)S(NC)(=O)=O)nc(N4CCOCC4)n5
CACTVS 3.385	CN[S](=O)(=O)N1CC[CH](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5
CACTVS 3.385	CN[S](=O)(=O)N1CC[C@@H](C1)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5

Name:

(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide

ChEMBL:

CHEMBL3919768

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).