BioLiP

PDB

BioLiP

PDB CCD ID:

L01

Number of entries in BioLiP:

Chemical formula:

C32 H41 N3 O4

InChI:

InChI=1S/C32H41N3O4/c1-4-17-35(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(36)23-33-22-25-13-9-16-28(19-25)39-3/h6-16,19,21,29-30,33,36H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-,30+/m0/s1

InChIKey:

WPRACYICKOKGTO-XZWHSSHBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCN(CCC)C(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(CNCc3cccc(c3)OC)O
CACTVS 3.341	CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(OC)c3
OpenEye OEToolkits 1.5.0	CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNCc3cccc(c3)OC)O
ACDLabs 10.04	O=C(N(CCC)CCC)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(O)CNCc3cc(OC)ccc3
CACTVS 3.341	CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3

Name:

3-[({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)(HYDROXY)METHYL]-N,N-DIPROPYLBENZAMIDE;
HYDROXYETHYLAMINE BACE INHIBITOR

ChEMBL:

CHEMBL443239

ZINC:

ZINC000028968529

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).