BioLiP

PDB

BioLiP

PDB CCD ID:

E7D

Number of entries in BioLiP:

Chemical formula:

C20 H29 N3 O6

InChI:

InChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1

InChIKey:

SHHWEKDWPKWOKJ-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCC[C@H](CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC
CACTVS 3.385	CCCCC[C@H](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1
CACTVS 3.385	CCCCC[CH](CN(O)CO)C(=O)NCNC(=O)c1oc2c(OC)cccc2c1
ACDLabs 12.01	CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2
OpenEye OEToolkits 2.0.6	CCCCCC(CN(CO)O)C(=O)NCNC(=O)c1cc2cccc(c2o1)OC

Name:

N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide

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).