BioLiP

PDB

BioLiP

PDB CCD ID:

CXW

Number of entries in BioLiP:

Chemical formula:

C20 H28 N4 O2

InChI:

InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1

InChIKey:

YLQFJYDIDCSGLP-QFBILLFUSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCc3ccccc3O)c1
CACTVS 3.370	Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCNCc3ccccc3O)c1
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)CC2CNCC2OCCNCc3ccccc3O
OpenEye OEToolkits 1.7.2	Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCNCc3ccccc3O
ACDLabs 12.01	O(CCNCc1ccccc1O)C2C(CNC2)Cc3nc(N)cc(c3)C

Name:

2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol

ChEMBL:

CHEMBL1956740

ZINC:

ZINC000073309995

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).