Package name: (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Package ID: 1914
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:08:21
Modified at	2016-09-03 23:08:21
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	MK1-neutral.itp	7bf3c1cfa1d40e3e5f800f82afd717020b2f9139
Structure	MK1-neutral.pdb	f963f97b7fbdbfb363edd96cd30df1be5da0c0fb

Compound details
Ligand code	MK1
Molecule identifier	D7C4640EA529F3FD
Displayed name	(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Canonical IUPAC name	(2S)-N-tert-butyl-1-[(2S,4R)-2-oxidanyl-5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Formula	C36H47N5O4
Molecular weight	613.80
Charge	0
Number of atoms	92
SMILES	C(=O)(NC(C)(C)C)[C@@H]2CN(CC1=CC=CN=C1)CCN2C[C@@H](O)C[C@H](C(=O)N[C@H]4C3=CC=CC=C3C[C@H]4O)CC5=CC=CC=C5
PubChem CID	5362440
CAS RN	150378-17-9
Other names	(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide • (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(3-pyridylmethyl)piperazine-2-carboxamide • (2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-1-indanyl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(3-pyridylmethyl)-2-piperazinecarboxamide • (2S)-1-[(2S,4R)-4-(benzyl)-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-keto-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide • 150378-17-9 • 166746-42-5 • 216884-06-9 • NCGC00159460-02 • 157810-81-6 (1:1 SULFATE) • 180683-37-8 (MONOHYDRATE) • AIDS-005824 • AIDS005824 • Crixivan (TM) • Indinavir (*1:1 Sulfate salt*) • RS-253 • MK1 • N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE • (1(1S,2R),5(S))-2,3,5-Trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-D-erythro-Pentonamide • Compound J • D-erythro-Pentonamide, 2,3,5-trideoxy-N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-((2S)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)- • D-erythro-Pentonamide, 2,3,5-trideoxy-N-(2,3-dihydro-2-hydroxy-1H-inden-1-yl)-5-(2-(((1,1-dimethylethyl)amino)carbonyl)-4-(3-pyridinylmethyl)-1-piperazinyl)-2-(phenylmethyl)-, (1(1S,2R),5(S))- • Indinavir [USAN] • (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide • C07051 • Indinavir • AIDS-335083 • AIDS335083 • Propolis & 4-Hydroxy-N-(2-hydroxy-2,3-dihydro-1H-1-indanyl)-Nprime-(1,1-dimethylethyl)-2-phenylmethyl-5-[4-(3-pyridylmethyl)-1-piperzinyl]hexanediamide • Propolis+Indinavir • 2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-2,3,5-trideoxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-D-erythro-pentonamide • CHEBI:44032

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)