BioLiP

PDB

BioLiP

PDB CCD ID:

A1IUL

Number of entries in BioLiP:

Chemical formula:

C29 H35 N5 O4

InChI:

InChI=1S/C29H35N5O4/c1-3-19-8-10-20(11-9-19)27(37)33-18-29(12-13-29)28(38)34-22(15-25(35)32-17-26(36)30-2)14-21-16-31-24-7-5-4-6-23(21)24/h4-11,16,22,31H,3,12-15,17-18H2,1-2H3,(H,30,36)(H,32,35)(H,33,37)(H,34,38)/t22-/m1/s1

InChIKey:

HVVBCHJCCVHPJR-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)CC(=O)NCC(=O)NC
CACTVS 3.385	CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[CH](CC(=O)NCC(=O)NC)Cc3c[nH]c4ccccc34
CACTVS 3.385	CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)N[C@@H](CC(=O)NCC(=O)NC)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7	CCc1ccc(cc1)C(=O)NCC2(CC2)C(=O)NC(Cc3c[nH]c4c3cccc4)CC(=O)NCC(=O)NC

Name:

4-ethyl-~{N}-[[1-[[(2~{R})-1-(1~{H}-indol-3-yl)-4-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]-4-oxidanylidene-butan-2-yl]carbamoyl]cyclopropyl]methyl]benzamide

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).