Z9A

methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate

Created:	2021-04-13
Last modified:	2022-09-28

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1 entries where Z9A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	2
Bond Count	51
Aromatic Bond Count	6

2D diagram of Z9A

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Chemical Component Summary
Name	methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
Systematic Name (OpenEye OEToolkits)	methyl (2~{S})-2-[[(2~{R})-4-azanyl-2-[4-(4-bromophenyl)butanoylamino]-4-oxidanylidene-butanoyl]amino]propanoate
Formula	C₁₈ H₂₄ Br N₃ O₅
Molecular Weight	442.304
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
SMILES	CACTVS	3.385	COC(=O)[CH](C)NC(=O)[CH](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)OC)NC(=O)C(CC(=O)N)NC(=O)CCCc1ccc(cc1)Br
Canonical SMILES	CACTVS	3.385	COC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)CCCc1ccc(Br)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H](C(=O)OC)NC(=O)[C@@H](CC(=O)N)NC(=O)CCCc1ccc(cc1)Br
InChI	InChI	1.03	InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
InChIKey	InChI	1.03	UMJYMQGCXBKOHD-SMDDNHRTSA-N

Related Resource References

Resource Name	Reference
PubChem	164946638

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.