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- ChemComp-R31: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: R31
NameName: (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide

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Chemical information

Composition
Formula: C28H47N5O6 / Number of atoms: 86 / Formula weight: 549.703 / Formal charge: 0
Others

3vsw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VSW
History
Create componentMay 30, 2012
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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)CN2CC(=O)N(c1ccccc1OCCCOC)CC2
CACTVS 3.370COCCCOc1ccccc1N2CCN(C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O
OpenEye OEToolkits 1.7.6CC(C)C(CC(C(CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N

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SMILES CANONICAL

CACTVS 3.370COCCCOc1ccccc1N2CCN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O
OpenEye OEToolkits 1.7.6CC(C)[C@H](C[C@@H]([C@H](CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N

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InChI

InChI 1.03InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36)/t20-,21-,23-/m0/s1

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InChIKey

InChI 1.03FOAHAYKWNMPVJI-FUDKSRODSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-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-(3-methoxypropoxy)phenyl]-3-oxidanylidene-piperazin-1-yl]-4-oxidanyl-2-propan-2-yl-hexanamide

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PDB entries

Showing all 1 items

PDB-3vsw:
Human renin in complex with compound 8

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