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2Q6 : Summary
Code
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2Q6
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One-letter code
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X
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Molecule name
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methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate
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Systematic names
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Formula
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C44 H55 N5 O5
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Formal charge
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0
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Molecular weight
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733.938 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC)NCC(c4ccc(OCCCCCc1ccc(cc1)NC(=O)C(N2C(=O)C(N)CCC2)C3CCCCC3)cc4)Cc5cc6ccccc6nc5 |
SMILES
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CACTVS |
3.385 |
COC(=O)NC[CH](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[CH](C5CCCCC5)N6CCC[CH](N)C6=O)cc4)cc3 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
COC(=O)NCC(Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4)NC(=O)C(C5CCCCC5)N6CCCC(C6=O)N |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c3ccc(OCCCCCc4ccc(NC(=O)[C@H](C5CCCCC5)N6CCC[C@H](N)C6=O)cc4)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
COC(=O)NC[C@@H](Cc1cc2ccccc2nc1)c3ccc(cc3)OCCCCCc4ccc(cc4)NC(=O)[C@H](C5CCCCC5)N6CCC[C@@H](C6=O)N |
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IUPAC InChI | InChI=1S/C44H55N5O5/c1-53-44(52)47-30-36(28-32-27-35-14-7-8-16-40(35)46-29-32)33-19-23-38(24-20-33)54-26-9-3-4-11-31-17-21-37(22-18-31)48-42(50)41(34-12-5-2-6-13-34)49-25-10-15-39(45)43(49)51/h7-8,14,16-24,27,29,34,36,39,41H,2-6,9-13,15,25-26,28,30,45H2,1H3,(H,47,52)(H,48,50)/t36-,39+,41+/m1/s1 |
IUPAC InChI key | IGRIVAWLJUPVMM-UDEWTJCRSA-N |
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wwPDB Information |
Atom count
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109 (54 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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2014-04-29
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Last modified at
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2015-06-12
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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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