BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARB

Number of entries in BioLiP:

Chemical formula:

C31 H35 N5 O3

InChI:

InChI=1S/C31H35N5O3/c1-18-26(33-20(3)27(18)30(39)36-31(4)12-14-32-15-13-31)17-24-23-16-22(10-11-25(23)35-29(24)38)28(37)34-19(2)21-8-6-5-7-9-21/h5-10,16-17,19,32-33H,11-15H2,1-4H3,(H,34,37)(H,36,39)/b24-17-/t19-/m1/s1

InChIKey:

ZDUMEWZQRJWZEW-RJDQKLELSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)C2=C1)c5ccccc5
CACTVS 3.385	C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)/C2=C1)c5ccccc5
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5
ACDLabs 12.01	O=C(NC1(C)CCNCC1)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C

Name:

(3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-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).