BioLiP

PDB

BioLiP

PDB CCD ID:

JI1

Number of entries in BioLiP:

Chemical formula:

C13 H22 N4 O

InChI:

InChI=1S/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1

InChIKey:

SJAGNBCHAAJNEQ-CMPLNLGQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1
OpenEye OEToolkits 1.5.0	c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO
ACDLabs 10.04	n1c(N)cccc1CC2CNCC2NCCCO
CACTVS 3.341	Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1
OpenEye OEToolkits 1.5.0	c1cc(nc(c1)N)CC2CNCC2NCCCO

Name:

3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol;
(+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol

ChEMBL:

CHEMBL475797

ZINC:

ZINC000024957128

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).