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CMI : Summary
Code
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CMI
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One-letter code
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X
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Molecule name
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1-(3-CARBAMIMIDOYL-BENZYL)-4-METHYL-1H-INDOLE-2-CARBOXYLIC ACID 3,5-DIMETHYL-BENZYLAMIDE
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Systematic names
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Formula
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C27 H28 N4 O
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Formal charge
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0
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Molecular weight
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424.537 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NCc1cc(cc(c1)C)C)c3cc2c(cccc2n3Cc4cc(C(=[N@H])N)ccc4)C |
SMILES
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CACTVS |
3.341 |
Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)N |
Canonical SMILES
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CACTVS |
3.341 |
Cc1cc(C)cc(CNC(=O)c2cc3c(C)cccc3n2Cc4cccc(c4)C(N)=N)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(\c1cccc(c1)Cn2c3cccc(c3cc2C(=O)NCc4cc(cc(c4)C)C)C)/N |
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IUPAC InChI | InChI=1S/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32) |
IUPAC InChI key | JSQZLEYFOOSZPU-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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60 (32 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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2002-05-16
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Last modified at
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2011-06-04
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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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