BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARD

Number of entries in BioLiP:

Chemical formula:

C29 H33 N5 O3

InChI:

InChI=1S/C29H33N5O3/c1-17-25(31-19(3)26(17)29(37)30-13-14-34(4)5)16-23-22-15-21(11-12-24(22)33-28(23)36)27(35)32-18(2)20-9-7-6-8-10-20/h6-11,15-16,18,31H,12-14H2,1-5H3,(H,30,37)(H,32,35)/b23-16-/t18-/m1/s1

InChIKey:

HKWYOXJKRXXECG-MPGAHLTBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NCCN(C)C)c3C)C2=C1)c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1C(=O)NCCN(C)C)C)C=C2C3=CC(=CCC3=NC2=O)C(=O)NC(C)c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1C(=O)NCCN(C)C)C)/C=C\2/C3=CC(=CCC3=NC2=O)C(=O)N[C@H](C)c4ccccc4
CACTVS 3.385	C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NCCN(C)C)c3C)/C2=C1)c4ccccc4
ACDLabs 12.01	CN(C)CCNC(=O)c1c(C)[NH]c(/C=C2\C(=O)N=C3CC=C(C=C23)C(=O)NC(C)c2ccccc2)c1C

Name:

(3Z)-3-[(4-{[2-(dimethylamino)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-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).