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- ChemComp-03D: (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylhepta... -

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Basic information

EntryDatabase: PDB chemical components / ID: 03D
NameName: (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide

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Chemical information

Composition
Formula: C30H49NO5 / Number of atoms: 85 / Formula weight: 503.714 / Formal charge: 0
Others

1hrn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 03D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1HRN
History
Create componentAug 12, 2011
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
CACTVS 3.370CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC2CC2)C[CH](O)[CH](O)Cc3ccccc3
OpenEye OEToolkits 1.7.2CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2CC2)CC(C(Cc3ccccc3)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3
OpenEye OEToolkits 1.7.2CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@@H]([C@H](Cc3ccccc3)O)O)O)O

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InChI

InChI 1.03InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1

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InChIKey

InChI 1.03LRMIUNSMKAGCAH-ZGLCPUQGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
OpenEye OEToolkits 1.7.2(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-6-methyl-3,4-bis(oxidanyl)heptan-2-yl]-2-(cyclopropylmethyl)-4,5-bis(oxidanyl)-6-phenyl-hexanamide

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PDB entries

Showing all 1 items

PDB-1hrn:
HIGH RESOLUTION CRYSTAL STRUCTURES OF RECOMBINANT HUMAN RENIN IN COMPLEX WITH POLYHYDROXYMONOAMIDE INHIBITORS

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