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- ChemComp-NM1: 3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: NM1
NameName: 3-(7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis-phenoxymethyl-1L6-[1,2,7]thiadiazepan-2-ylmethyl)-N-methyl-benzamide
Synonyms: AHA047

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Chemical information

Composition
Formula: C34H37N3O7S / Number of atoms: 82 / Formula weight: 631.738 / Formal charge: 0
Others

1g2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NM1 / Model coordinates PDB-ID: 1G2K
History
Create componentOct 30, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5
CACTVS 3.341CNC(=O)c1cccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1
OpenEye OEToolkits 1.5.0CNC(=O)c1cccc(c1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5

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SMILES CANONICAL

CACTVS 3.341CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1
OpenEye OEToolkits 1.5.0CNC(=O)c1cccc(c1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5

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InChI

InChI 1.03InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1

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InChIKey

InChI 1.03CGBDAHCDSVOMCF-FYZVQMPESA-N

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SYSTEMATIC NAME

ACDLabs 10.043-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide
OpenEye OEToolkits 1.5.03-[[(2R,3R,4S,5S,6R,7R)-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-7-(phenylmethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-1g2k:
HIV-1 PROTEASE WITH CYCLIC SULFAMIDE INHIBITOR, AHA047

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