BNH

[(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL}GLYCYL)AMINO](PHENYL)ACETIC ACID

Created:	2005-07-27
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where BNH is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

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	101
Chiral Atom Count	4
Bond Count	104
Aromatic Bond Count	6

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[(N-{3-[(N-{CYCLOHEXYL[(ISOBUTOXYCARBONYL)AMINO]ACETYL}-3-CYCLOPROPYLALANYL)AMINO]-4-CYCLOPROPYL-2-OXOBUTANOYL}GLYCYL)AMINO](PHENYL)ACETIC ACID
Systematic Name (OpenEye OEToolkits)	(2S)-2-[2-[[(3S)-3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)ethanoyl]amino]-3-cyclopropyl-propanoyl]amino]-4-cyclopropyl-2-oxo-butanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid
Formula	C₃₆ H₅₁ N₅ O₉
Molecular Weight	697.818
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)CC2CC2)CC3CC3)C(NC(=O)OCC(C)C)C4CCCCC4
SMILES	CACTVS	3.341	CC(C)COC(=O)N[CH](C1CCCCC1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CC3CC3)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c4ccccc4
SMILES	OpenEye OEToolkits	1.5.0	CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(c4ccccc4)C(=O)O
Canonical SMILES	CACTVS	3.341	CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](c4ccccc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C36H51N5O9/c1-21(2)20-50-36(49)41-29(24-9-5-3-6-10-24)33(45)39-27(18-23-15-16-23)32(44)38-26(17-22-13-14-22)31(43)34(46)37-19-28(42)40-30(35(47)48)25-11-7-4-8-12-25/h4,7-8,11-12,21-24,26-27,29-30H,3,5-6,9-10,13-20H2,1-2H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26-,27-,29-,30-/m0/s1
InChIKey	InChI	1.03	VZZMJPCOMQVXJP-ZHTHUIBPSA-N