BioLiP

PDB

BioLiP

PDB CCD ID:

JI2

Number of entries in BioLiP:

Chemical formula:

C12 H21 N5

InChI:

InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1

InChIKey:

BETYXZSFUFTOLC-GXSJLCMTSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NCCN[CH]1CNC[CH]1Cc2cccc(N)n2
OpenEye OEToolkits 1.5.0	c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCN
OpenEye OEToolkits 1.5.0	c1cc(nc(c1)N)CC2CNCC2NCCN
CACTVS 3.341	NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2
ACDLabs 10.04	n1c(N)cccc1CC2CNCC2NCCN

Name:

N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine;
(+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine

ChEMBL:

CHEMBL510760

ZINC:

ZINC000024957197

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).