BioLiP

PDB

BioLiP

PDB CCD ID:

A1L08

Number of entries in BioLiP:

Chemical formula:

C25 H33 N3 O3

InChI:

InChI=1S/C25H33N3O3/c1-5-6-12-18(23(30)26-15-17-10-8-7-9-11-17)28-24(31)22-16(2)21-19(27-22)13-25(3,4)14-20(21)29/h7-11,18,27H,5-6,12-15H2,1-4H3,(H,26,30)(H,28,31)/t18-/m0/s1

InChIKey:

FKYWIFNZDJPACP-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCC(C(=O)NCc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
CACTVS 3.385	CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.7	CCCC[C@@H](C(=O)NCc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
CACTVS 3.385	CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3

Name:

3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{H}-indole-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).