G21

5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID

Created:	1999-07-08
Last modified:	2011-06-04

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	57
Chiral Atom Count	4
Bond Count	58
Aromatic Bond Count	6

2D diagram of G21

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPROPYLCARBAMOYL)5,6-DIHYDRO-4H-PYRAN-2-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	(4S,5R,6R)-5-acetamido-4-amino-6-(phenethyl-propyl-carbamoyl)oxane-2-carboxylic acid
Formula	C₂₀ H₂₉ N₃ O₅
Molecular Weight	391.461
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C2OC(C(=O)N(CCc1ccccc1)CCC)C(NC(=O)C)C(N)C2
SMILES	CACTVS	3.341	CCCN(CCc1ccccc1)C(=O)[CH]2O[CH](C[CH](N)[CH]2NC(C)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	CCCN(CCc1ccccc1)C(=O)C2C(C(CC(O2)C(=O)O)N)NC(=O)C
Canonical SMILES	CACTVS	3.341	CCCN(CCc1ccccc1)C(=O)[C@@H]2O[C@H](C[C@H](N)[C@H]2NC(C)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCN(CCc1ccccc1)C(=O)[C@H]2[C@@H]([C@H](CC(O2)C(=O)O)N)NC(=O)C
InChI	InChI	1.03	InChI=1S/C20H29N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,15-18H,3,9-12,21H2,1-2H3,(H,22,24)(H,26,27)/t15-,16+,17+,18+/m0/s1
InChIKey	InChI	1.03	HFHYYLGLPNXPCS-BSDSXHPESA-N

Related Resource References

Resource Name	Reference
PubChem	49867007

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.