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A1API : Summary
Code
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A1API
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One-letter code
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X
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Molecule name
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(4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
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Systematic names
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Formula
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C26 H24 Cl2 F2 N4 O4
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Formal charge
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0
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Molecular weight
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565.396 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(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC)c1c1ccc(Cl)cc1F |
SMILES
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CACTVS |
3.385 |
COCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COCCNC(=O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COCCNC(=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COCCNC(=O)/C=C/c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)F)c3ccc(cc3F)Cl |
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IUPAC InChI | InChI=1S/C26H24Cl2F2N4O4/c1-38-9-8-32-24(36)7-6-21-25(16-4-3-15(27)11-20(16)30)17(13-33-21)26(37)34-22(12-23(31)35)14-2-5-19(29)18(28)10-14/h2-7,10-11,13,22,33H,8-9,12H2,1H3,(H2,31,35)(H,32,36)(H,34,37)/b7-6+/t22-/m0/s1 |
IUPAC InChI key | GUWRELPYWXMMMM-WMWRJIBUSA-N |
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wwPDB Information |
Atom count
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62 (38 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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2024-04-22
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Last modified at
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2024-05-03
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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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