BioLiP

PDB

BioLiP

PDB CCD ID:

ENS

Number of entries in BioLiP:

Chemical formula:

C25 H29 Cl N6 O4

InChI:

InChI=1S/C25H29ClN6O4/c1-36-25(35)17(13-27)23(29-19-9-6-7-16-18(26)14-28-22(16)19)30-20-8-2-3-12-32(24(20)34)15-21(33)31-10-4-5-11-31/h6-7,9,14,20,28-30H,2-5,8,10-12,15H2,1H3/b23-17+/t20-/m0/s1

InChIKey:

QDGDCWKBZPDHTQ-UZXYXVAJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	N#C/C(C(=O)OC)=C(\NC2C(=O)N(CC(=O)N1CCCC1)CCCC2)Nc3cccc4c3ncc4Cl
CACTVS 3.341	COC(=O)C(/C#N)=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)\Nc3cccc4c(Cl)c[nH]c34
OpenEye OEToolkits 1.5.0	COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)NC3CCCCN(C3=O)CC(=O)N4CCCC4)C#N
OpenEye OEToolkits 1.5.0	COC(=O)C(=C(Nc1cccc2c1[nH]cc2Cl)N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)C#N
CACTVS 3.341	COC(=O)C(C#N)=C(N[CH]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc3cccc4c(Cl)c[nH]c34

Name:

methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}acrylate;
methyl (2Z)-3-[(3-chloro-1H-indol-7-yl)amino]-2-cyano-3-{[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino}prop-2-e noate

ChEMBL:

CHEMBL459141

ZINC:

ZINC000003955434

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).