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1QT : Summary
Code
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1QT
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One-letter code
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X
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Molecule name
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(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
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Systematic names
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Formula
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C32 H44 N2 O3
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Formal charge
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0
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Molecular weight
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504.703 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C2NC(Cc1cccc(c1)CCCCCCC2)C(O)CNC3c5c(OC4(C3)CCC4)ccc(c5)CC |
SMILES
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CACTVS |
3.370 |
CCc1ccc2OC3(CCC3)C[CH](NC[CH](O)[CH]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCc1ccc2c(c1)C(CC3(O2)CCC3)NCC(C4Cc5cccc(c5)CCCCCCCC(=O)N4)O |
Canonical SMILES
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CACTVS |
3.370 |
CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCCCCCC(=O)N4)c5)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCc1ccc2c(c1)[C@H](CC3(O2)CCC3)NC[C@H]([C@@H]4Cc5cccc(c5)CCCCCCCC(=O)N4)O |
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IUPAC InChI | InChI=1S/C32H44N2O3/c1-2-23-14-15-30-26(19-23)28(21-32(37-30)16-9-17-32)33-22-29(35)27-20-25-12-8-11-24(18-25)10-6-4-3-5-7-13-31(36)34-27/h8,11-12,14-15,18-19,27-29,33,35H,2-7,9-10,13,16-17,20-22H2,1H3,(H,34,36)/t27-,28-,29+/m0/s1 |
IUPAC InChI key | QPAQZVPVDCXNCF-YTCPBCGMSA-N |
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wwPDB Information |
Atom count
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81 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-04-30
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Last modified at
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2013-07-05
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Status
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Released
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Obsoleted
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Not Assigned
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