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7EJ : Summary
Code
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7EJ
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One-letter code
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X
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Molecule name
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1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide
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Systematic names
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Formula
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C30 H44 N4 O4
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Formal charge
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0
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Molecular weight
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524.695 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC |
SMILES
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CACTVS |
3.385 |
COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4 |
Canonical SMILES
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CACTVS |
3.385 |
COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4 |
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IUPAC InChI | InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1 |
IUPAC InChI key | URICGOHQZDVMJG-FTJBHMTQSA-N |
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wwPDB Information |
Atom count
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82 (38 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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2016-10-14
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Last modified at
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2017-10-13
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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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