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R72 : Summary
Code
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R72
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One-letter code
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X
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Molecule name
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4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
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Systematic names
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Formula
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C32 H42 N6 O3
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Formal charge
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0
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Molecular weight
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558.714 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NCC3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C |
Canonical SMILES
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CACTVS |
3.385 |
CC1(C)CCN(CC1)Cc2ccc(c(O)c2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC1(CCN(CC1)Cc2ccc(c(c2)O)C(=O)NC[C@@]3(CCCN(C3)c4cc(ncn4)NCc5ccccc5)O)C |
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IUPAC InChI | InChI=1S/C32H42N6O3/c1-31(2)12-15-37(16-13-31)20-25-9-10-26(27(39)17-25)30(40)34-21-32(41)11-6-14-38(22-32)29-18-28(35-23-36-29)33-19-24-7-4-3-5-8-24/h3-5,7-10,17-18,23,39,41H,6,11-16,19-22H2,1-2H3,(H,34,40)(H,33,35,36)/t32-/m1/s1 |
IUPAC InChI key | PWYRDVXYAOGDNK-JGCGQSQUSA-N |
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wwPDB Information |
Atom count
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83 (41 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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2020-09-10
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Last modified at
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2020-10-23
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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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