GHV 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 GHV

(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide

Created:	2012-08-13
Last modified:	2024-09-27

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

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	3
Bond Count	71
Aromatic Bond Count	12

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Chemical Component Summary
Name	(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[(~{E})-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide
Formula	C27 H34 N4 O4
Molecular Weight	478.583
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)c1ccc(C=CC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)C=CC(=O)NC(Cc2ccccc2)C(=O)NC(CC3CCNC3=O)CO
Canonical SMILES	CACTVS	3.385	CN(C)c1ccc(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(cc1)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO
InChI	InChI	1.03	InChI=1S/C27H34N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,21-22,24,32H,14-18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1
InChIKey	InChI	1.03	MMLGNYLPTJZWEN-XNUWVNOVSA-N

Related Resource References

Resource Name	Reference
PubChem	154584706

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