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- ChemComp-0BI: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0BI
NameName: (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric
Synonyms: (S)-4-{(R)-1-Hydroxy-2-[1-(3-isopropyl-phenyl)-cyclopropylamino]-ethyl}-19-methoxymethyl-11-oxa

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Chemical information

Composition
Formula: C35H45N3O4 / Number of atoms: 87 / Formula weight: 571.749 / Formal charge: 0
Others

3k5c

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0BI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K5C
History
Create componentNov 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.352COCc1cc2NCCCCOc3cccc(C[CH](NC(=O)c(c1)c2)[CH](O)CNC4(CC4)c5cccc(c5)C(C)C)c3
OpenEye OEToolkits 1.7.0CC(C)c1cccc(c1)C2(CC2)NCC(C3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)N3)COC)O

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SMILES CANONICAL

CACTVS 3.352COCc1cc2NCCCCOc3cccc(C[C@H](NC(=O)c(c1)c2)[C@H](O)CNC4(CC4)c5cccc(c5)C(C)C)c3
OpenEye OEToolkits 1.7.0CC(C)c1cccc(c1)C2(CC2)NC[C@H]([C@@H]3Cc4cccc(c4)OCCCCNc5cc(cc(c5)C(=O)N3)COC)O

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InChI

InChI 1.03InChI=1S/C35H45N3O4/c1-24(2)27-9-7-10-29(20-27)35(12-13-35)37-22-33(39)32-19-25-8-6-11-31(18-25)42-15-5-4-14-36-30-17-26(23-41-3)16-28(21-30)34(40)38-32/h6-11,16-18,20-21,24,32-33,36-37,39H,4-5,12-15,19,22-23H2,1-3H3,(H,38,40)/t32-,33+/m0/s1

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InChIKey

InChI 1.03GCZHKZTYTMTFGU-JHOUSYSJSA-N

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PDB entries

Showing all 2 items

PDB-3k5c:
Human BACE-1 complex with NB-216

PDB-5qd7:
Crystal structure of BACE complex with BMC014

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