CN8

(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide

Created:	2014-02-04
Last modified:	2014-10-08

Find Related PDB Entry
2 entries where CN8 is covalently linked to polymer or other heterogen groups

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	66
Chiral Atom Count	3
Bond Count	68
Aromatic Bond Count	11

2D diagram of CN8

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide
Formula	C₂₂ H₃₂ N₈ O₃ S
Molecular Weight	488.606
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3
SMILES	CACTVS	3.385	CCNC(=O)[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC
SMILES	OpenEye OEToolkits	1.7.6	CCNC(=O)C1CC(CN1)NC(=O)C(Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC
Canonical SMILES	CACTVS	3.385	CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC
InChI	InChI	1.03	InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1
InChIKey	InChI	1.03	VTNMGGUGQYETGZ-SNRMKQJTSA-N

Related Resource References

Resource Name	Reference
PubChem	78350431

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.