BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQ5

Number of entries in BioLiP:

Chemical formula:

C32 H28 N4 O4

InChI:

InChI=1S/C32H28N4O4/c1-18-27(33-20(3)28(18)36-32(40)29(37)22-12-8-5-9-13-22)17-25-24-16-23(14-15-26(24)35-31(25)39)30(38)34-19(2)21-10-6-4-7-11-21/h4-14,16-17,19,33H,15H2,1-3H3,(H,34,38)(H,36,40)/b25-17-/t19-/m1/s1

InChIKey:

LYBBCQSHMUMOJF-DWGAWOTKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5
ACDLabs 12.01	O=C(Nc1c(C)c(\C=C2\C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C)C(=O)c1ccccc1
OpenEye OEToolkits 2.0.7	Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5
CACTVS 3.385	C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)/C2=C1)c5ccccc5
CACTVS 3.385	C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)C2=C1)c5ccccc5

Name:

(3Z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-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).