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NA9 : Summary
Code
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NA9
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One-letter code
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X
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Molecule name
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N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE
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Systematic names
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Formula
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C22 H34 N6 O4
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Formal charge
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0
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Molecular weight
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446.543 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CNC(C(=O)N(C)C(C(=O)NCc1cnc(C(=[N@H])N)cc1)C)CC2CCCCC2 |
SMILES
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CACTVS |
3.341 |
C[CH](N(C)C(=O)[CH](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]N=C(c1ccc(cn1)CNC(=O)C(C)N(C)C(=O)C(CC2CCCCC2)NCC(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](N(C)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
[H]/N=C(\c1ccc(cn1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)/N |
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IUPAC InChI | InChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1 |
IUPAC InChI key | XVBUQSSETBYPJB-KBXCAEBGSA-N |
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wwPDB Information |
Atom count
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66 (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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2006-10-27
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Last modified at
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2020-06-17
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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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