1JO

D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine

Created:	2013-02-19
Last modified:	2014-01-01

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1 entries where 1JO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	6

2D diagram of 1JO

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Chemical Component Summary
Name	D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine
Systematic Name (OpenEye OEToolkits)	(2R)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-(4-phenylbutylsulfanyl)propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula	C₂₀ H₂₉ N₃ O₆ S
Molecular Weight	439.526
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1
SMILES	CACTVS	3.370	N[CH](CCC(=O)N[CH](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES	CACTVS	3.370	N[C@H](CCC(=O)N[C@@H](CSCCCCc1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1
InChIKey	InChI	1.03	SPNPDBZHKQLXQG-CVEARBPZSA-N

Related Resource References

Resource Name	Reference
PubChem	72376500

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