7VQ

N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide

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

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

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Chemical Details
Formal Charge	0
Atom Count	74
Chiral Atom Count	4
Bond Count	76
Aromatic Bond Count	11

2D diagram of 7VQ

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Chemical Component Summary
Name	N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-3-(furan-2-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
Formula	C₂₇ H₃₆ N₄ O₇
Molecular Weight	528.597
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NCCC1CC(CO)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1ccco1
SMILES	CACTVS	3.385	CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2occc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)NC(Cc1ccco1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
Canonical SMILES	CACTVS	3.385	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2occc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccco1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3
InChI	InChI	1.03	InChI=1S/C27H36N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,17,19-20,22-23,32H,10-11,13-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1
InChIKey	InChI	1.03	HGSMCFBUHVKHTG-SQOUVECCSA-N

Related Resource References

Resource Name	Reference
PubChem	164575862

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.