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C4P : Summary
Code
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C4P
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One-letter code
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X
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Molecule name
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N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE
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Synonyms
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MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
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Systematic names
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Formula
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C24 H29 N3 O4 S
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Formal charge
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0
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Molecular weight
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455.57 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3CCOCC3 |
SMILES
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CACTVS |
3.341 |
O=C[CH](CSCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)N3CCOCC3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(C(=O)NC(CSCc2ccccc2)C=O)NC(=O)N3CCOCC3 |
Canonical SMILES
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CACTVS |
3.341 |
O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CSCc2ccccc2)C=O)NC(=O)N3CCOCC3 |
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IUPAC InChI | InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1 |
IUPAC InChI key | MWTQNXVXPLTHJB-YADHBBJMSA-N |
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wwPDB Information |
Atom count
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61 (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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2003-02-11
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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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