BioLiP

PDB

BioLiP

PDB CCD ID:

J26

Number of entries in BioLiP:

Chemical formula:

C26 H30 N4 O3

InChI:

InChI=1S/C26H30N4O3/c1-15-22-20(12-26(2,3)13-21(22)31)29-23(15)25(33)30-19(11-8-16-4-5-16)24(32)28-18-9-6-17(14-27)7-10-18/h6-7,9-10,16,19,29H,4-5,8,11-13H2,1-3H3,(H,28,32)(H,30,33)/t19-/m0/s1

InChIKey:

OWORSODZTADOQX-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c([nH]c1C(=O)NC(CCC3CC3)C(=O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C
CACTVS 3.385	Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccc(cc4)C#N
CACTVS 3.385	Cc1c([nH]c2CC(C)(C)CC(=O)c12)C(=O)N[CH](CCC3CC3)C(=O)Nc4ccc(cc4)C#N
OpenEye OEToolkits 2.0.7	Cc1c2c([nH]c1C(=O)N[C@@H](CCC3CC3)C(=O)Nc4ccc(cc4)C#N)CC(CC2=O)(C)C

Name:

N-[(2S)-1-[(4-cyanophenyl)amino]-4-cyclopropyl-1-oxidanylidene-butan-2-yl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1H-indole-2-carboxamide

ChEMBL:

CHEMBL5279012

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).