9BA/PRD_002270

inhibitor MM-589

Created:	2017-04-17
Last modified:	2017-06-28

9BA/PRD_002270 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5VFC.

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	85
Chiral Atom Count	4
Bond Count	86
Aromatic Bond Count	6

2D diagram of 9BA

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	inhibitor MM-589
Systematic Name (OpenEye OEToolkits)	~{N}-[(3~{R},6~{S},9~{S},12~{R})-6-ethyl-12-methyl-9-[3-[(~{N}-methylcarbamimidoyl)amino]propyl]-2,5,8,11-tetrakis(oxidanylidene)-3-phenyl-1,4,7,10-tetrazacyclotetradec-12-yl]-2-methyl-propanamide
Formula	C₂₈ H₄₄ N₈ O₅
Molecular Weight	572.7
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C(NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N
SMILES	CACTVS	3.385	CC[CH]1NC(=O)[CH](CCCNC(=N)NC)NC(=O)[C](C)(CCNC(=O)[CH](NC1=O)c2ccccc2)NC(=O)C(C)C
SMILES	OpenEye OEToolkits	2.0.6	CCC1C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCCNC(=N)NC)(C)NC(=O)C(C)C)c2ccccc2
Canonical SMILES	CACTVS	3.385	CC[C@@H]1NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@@](C)(CCNC(=O)[C@H](NC1=O)c2ccccc2)NC(=O)C(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(\NC)/NCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC[C@@](C(=O)N1)(C)NC(=O)C(C)C)c2ccccc2)CC
InChI	InChI	1.03	InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1
InChIKey	InChI	1.03	ZAIPJVQTYUSDTG-LDFBIXNTSA-N

Related Resource References

Resource Name	Reference
PubChem	129010138
ChEMBL	CHEMBL4116919

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.