BioLiP

PDB

BioLiP

PDB CCD ID:

TLX

Number of entries in BioLiP:

Chemical formula:

C13 H27 N3

InChI:

InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1

InChIKey:

SOQLOPQBSFMPNJ-QWHCGFSZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)C[C@H](N)CN1CCCN2CCC[C@@H]12
OpenEye OEToolkits 1.5.0	CC(C)CC(CN1CCCN2C1CCC2)N
OpenEye OEToolkits 1.5.0	CC(C)C[C@@H](C[N@@]1CCC[N@]2[C@H]1CCC2)N
CACTVS 3.341	CC(C)C[CH](N)CN1CCCN2CCC[CH]12
ACDLabs 10.04	N21CCCC1N(CCC2)CC(N)CC(C)C

Name:

N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE

DrugBank:

DB08629

ZINC:

ZINC000033821533

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).