BioLiP

PDB

BioLiP

PDB CCD ID:

A1D63

Number of entries in BioLiP:

Chemical formula:

C31 H34 N6 O4

InChI:

InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1

InChIKey:

AFDXUTWMFMAQJO-PMERELPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@](Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]
CACTVS 3.385	C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5
OpenEye OEToolkits 2.0.7	CC(Cc1c[nH]c2c1cccc2)(C(=O)NCC3(CCCCC3)c4ccccn4)NC(=O)Nc5ccc(cc5)[N+](=O)[O-]
CACTVS 3.385	C[C](Cc1c[nH]c2ccccc12)(NC(=O)Nc3ccc(cc3)[N+]([O-])=O)C(=O)NCC4(CCCCC4)c5ccccn5

Name:

(2~{S})-3-(1~{H}-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-~{N}-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide;
PD 168368

ChEMBL:

CHEMBL329650

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).