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- ChemComp-R32: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-c... -

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Basic information

EntryDatabase: PDB chemical components / ID: R32
NameName: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide

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Chemical information

Composition
Formula: C26H42ClN5O4 / Number of atoms: 78 / Formula weight: 524.096 / Formal charge: 0
Others

3vsx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R32 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VSX
History
Create componentMay 30, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C
CACTVS 3.370CC(C)[CH](C[CH](O)[CH](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)C(CC(C(CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N

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SMILES CANONICAL

CACTVS 3.370CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)C(=O)NCC(C)(C)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)[C@H](C[C@@H]([C@H](CN1CC(=O)N(CC1(C)C)c2ccccc2Cl)N)O)C(=O)NCC(C)(C)C(=O)N

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InChI

InChI 1.03InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1

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InChIKey

InChI 1.03RBIIKVXVYVANCQ-CUWPLCDZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide (non-preferred name)
OpenEye OEToolkits 1.7.6(2S,4S,5S)-5-azanyl-N-(3-azanyl-2,2-dimethyl-3-oxidanylidene-propyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-4-oxidanyl-2-propan-2-yl-hexanamide

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PDB entries

Showing all 1 items

PDB-3vsx:
Human renin in complex with compound 18

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