BioLiP

PDB

BioLiP

PDB CCD ID:

8W6

Number of entries in BioLiP:

Chemical formula:

C26 H31 Cl N4 O6

InChI:

InChI=1S/C26H31ClN4O6/c1-4-21(16-6-8-17(9-7-16)25(33)34)29-26(35)31-15-23(30-37-5-2)28-14-19(24(31)32)12-18-13-20(27)10-11-22(18)36-3/h6-11,13,19,21H,4-5,12,14-15H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t19-,21-/m1/s1

InChIKey:

ZHZSQRPEOXQFJC-TZIWHRDSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(c1ccc(cc1)C(=O)O)NC(=O)N2CC(=NOCC)NCC(C2=O)Cc3cc(ccc3OC)Cl
CACTVS 3.385	CCON=C1CN(C(=O)N[CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)Cc3cc(Cl)ccc3OC
OpenEye OEToolkits 2.0.6	CC[C@H](c1ccc(cc1)C(=O)O)NC(=O)N2C/C(=N/OCC)/NC[C@H](C2=O)Cc3cc(ccc3OC)Cl
CACTVS 3.385	CCO\N=C/1CN(C(=O)N[C@H](CC)c2ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl)ccc3OC

Name:

4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid;
4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid

ChEMBL:

CHEMBL4216202

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).