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N53 : Summary
Code
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N53
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One-letter code
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X
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Molecule name
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N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide
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Systematic names
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Formula
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C33 H36 N6 O3
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Formal charge
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0
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Molecular weight
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564.677 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c2cccc(Oc1ccccc1)c2)Nc3c6c(nn3)C(N(C(=O)N5C(Cc4ccccc4)CN(C)CC5)C6)(C)C |
SMILES
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CACTVS |
3.385 |
CN1CCN([CH](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(CC5Cc6ccccc6)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(C[C@@H]5Cc6ccccc6)C)C |
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IUPAC InChI | InChI=1S/C33H36N6O3/c1-33(2)29-28(22-39(33)32(41)38-18-17-37(3)21-25(38)19-23-11-6-4-7-12-23)30(36-35-29)34-31(40)24-13-10-16-27(20-24)42-26-14-8-5-9-15-26/h4-16,20,25H,17-19,21-22H2,1-3H3,(H2,34,35,36,40)/t25-/m0/s1 |
IUPAC InChI key | VGRHRLOVUZTBHT-VWLOTQADSA-N |
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wwPDB Information |
Atom count
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78 (42 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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2012-04-04
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Last modified at
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2014-09-05
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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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