GHY Ligand Summary Page - RCSB PDB

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247,086Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API GHY

propan-2-yl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate

Created:	2012-08-15
Last modified:	2024-09-27

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

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	3
Bond Count	58
Aromatic Bond Count	6

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	propan-2-yl N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)	propan-2-yl ~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate
Formula	C20 H29 N3 O5
Molecular Weight	391.461
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)OC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)CO
Canonical SMILES	CACTVS	3.385	CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
InChI	InChI	1.03	InChI=1S/C20H29N3O5/c1-13(2)28-20(27)23-17(10-14-6-4-3-5-7-14)19(26)22-16(12-24)11-15-8-9-21-18(15)25/h3-7,13,15-17,24H,8-12H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1
InChIKey	InChI	1.03	DESRATCONZEYFJ-ULQDDVLXSA-N

Related Resource References

Resource Name	Reference
PubChem	154584708

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