7XT

N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

Created:	2021-08-23
Last modified:	2024-09-27

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1 entries where 7XT is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	4
Bond Count	83
Aromatic Bond Count	6

2D diagram of 7XT

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Chemical Component Summary
Name	N-[(benzyloxy)carbonyl]-3-methyl-L-isovalyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Formula	C₂₈ H₄₄ N₄ O₆
Molecular Weight	532.672
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C(C)(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
SMILES	CACTVS	3.385	CC(C)[C](C)(NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C)(C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2
Canonical SMILES	CACTVS	3.385	CC(C)[C@](C)(NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@@](C)(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2
InChI	InChI	1.03	InChI=1S/C28H44N4O6/c1-18(2)28(6,32-26(37)38-17-19-10-8-7-9-11-19)25(36)31-22(15-27(3,4)5)24(35)30-21(16-33)14-20-12-13-29-23(20)34/h7-11,18,20-22,33H,12-17H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t20-,21-,22-,28-/m0/s1
InChIKey	InChI	1.03	OSUADHICZNMIND-STFWXSJUSA-N

Related Resource References

Resource Name	Reference
PubChem	164575866

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.