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0IV : Summary
Code
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0IV
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One-letter code
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X
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Molecule name
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2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
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Synonyms
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CVS1694
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Systematic names
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Formula
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C23 H34 N6 O5 S
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Formal charge
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0
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Molecular weight
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506.618 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(NS(=O)(=O)Cc2ccccc2)CCC3 |
SMILES
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CACTVS |
3.370 |
NC(=N)N1CCC[CH](C[CH](NC(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCCN(C3)C(=N)N)C=O |
Canonical SMILES
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CACTVS |
3.370 |
NC(=N)N1CCC[C@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
[H]/N=C(\N)/N1CCC[C@@H](C1)C[C@@H](C=O)NC(=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc3 |
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IUPAC InChI | InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19+,20+/m1/s1 |
IUPAC InChI key | DATYERRDSFNBDN-AABGKKOBSA-N |
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wwPDB Information |
Atom count
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69 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2008-11-06
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Last modified at
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2021-03-01
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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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