BioLiP

PDB

BioLiP

PDB CCD ID:

NH5

Number of entries in BioLiP:

Chemical formula:

C29 H38 Cl2 N4 O4

InChI:

InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37)

InChIKey:

LIBVHXXKHSODII-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1cc(c(cc1CCNCCC(=O)N(CCNCCc2ccc(c3c2OCC(=O)N3)O)C4CCCCC4)Cl)Cl
CACTVS 3.370	Oc1ccc(CCNCCN(C2CCCCC2)C(=O)CCNCCc3ccc(Cl)c(Cl)c3)c4OCC(=O)Nc14
ACDLabs 12.01	Clc1ccc(cc1Cl)CCNCCC(=O)N(C2CCCCC2)CCNCCc3ccc(O)c4NC(=O)COc34

Name:

N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide

ChEMBL:

CHEMBL2169920

ZINC:

ZINC000072316825

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).