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ZNJ : Summary
Code
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ZNJ
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One-letter code
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X
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Molecule name
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N-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]benzoyl}-L-glutamic acid
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Systematic names
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Formula
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C33 H41 F N8 O8 S
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Formal charge
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0
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Molecular weight
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728.791 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC1CCNCC1)c1ccc(Nc2nc(Nc3cc(cc(NS(=O)(=O)C(C)(C)C)c3)C(=O)NC(CCC(=O)O)C(=O)O)c(C)cn2)cc1F |
SMILES
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CACTVS |
3.385 |
Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[CH](CCC(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cnc(Nc2ccc(c(F)c2)C(=O)NC3CCNCC3)nc1Nc4cc(N[S](=O)(=O)C(C)(C)C)cc(c4)C(=O)N[C@@H](CCC(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cnc(nc1Nc2cc(cc(c2)NS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Nc3ccc(c(c3)F)C(=O)NC4CCNCC4 |
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IUPAC InChI | InChI=1S/C33H41FN8O8S/c1-18-17-36-32(39-21-5-6-24(25(34)16-21)30(46)38-20-9-11-35-12-10-20)41-28(18)37-22-13-19(14-23(15-22)42-51(49,50)33(2,3)4)29(45)40-26(31(47)48)7-8-27(43)44/h5-6,13-17,20,26,35,42H,7-12H2,1-4H3,(H,38,46)(H,40,45)(H,43,44)(H,47,48)(H2,36,37,39,41)/t26-/m0/s1 |
IUPAC InChI key | LRKZLSYOZLJAAM-SANMLTNESA-N |
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wwPDB Information |
Atom count
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92 (51 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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2021-05-11
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Last modified at
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2022-05-06
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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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