BioLiP

PDB

BioLiP

PDB CCD ID:

I6S

Number of entries in BioLiP:

Chemical formula:

C24 H31 N3 O3

InChI:

InChI=1S/C24H31N3O3/c1-5-6-12-17(22(29)25-16-10-8-7-9-11-16)27-23(30)21-15(2)20-18(26-21)13-24(3,4)14-19(20)28/h7-11,17,26H,5-6,12-14H2,1-4H3,(H,25,29)(H,27,30)/t17-/m0/s1

InChIKey:

LPSQWMJVEOJPJL-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7	CCCC[C@@H](C(=O)Nc1ccccc1)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)Nc3ccccc3
OpenEye OEToolkits 2.0.7	CCCCC(C(=O)Nc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C

Name:

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

ChEMBL:

CHEMBL5282496

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).