BioLiP

PDB

BioLiP

PDB CCD ID:

YRZ

Number of entries in BioLiP:

Chemical formula:

C13 H18 N6

InChI:

InChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1

InChIKey:

BRLBLOAZCZCBIY-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CNC[CH](C1)Nc2nc3ccnn3c4NCCc24
CACTVS 3.385	C1CNC[C@H](C1)Nc2nc3ccnn3c4NCCc24
ACDLabs 12.01	n2c(c1c(NCC1)n3nccc23)NC4CCCNC4
OpenEye OEToolkits 1.7.6	c1cnn2c1nc(c3c2NCC3)NC4CCCNC4
OpenEye OEToolkits 1.7.6	c1cnn2c1nc(c3c2NCC3)N[C@H]4CCCNC4

Name:

N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine

ZINC:

ZINC000095920931

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).