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KJP : Summary
Code
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KJP
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One-letter code
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X
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Molecule name
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3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid
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Systematic names
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Formula
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C39 H39 Cl2 N5 O4
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Formal charge
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0
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Molecular weight
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712.664 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(Cc3c4n(c2c(c1c(n(C)nc1C)C)c(Cl)ccc23)C(C)CN(C4=O)c5cn(C)c6c5cc(cc6)C(O)=O)COc7cc(c(c(c7)C)Cl)C |
SMILES
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CACTVS |
3.385 |
C[CH]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CC4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]1CN(C(=O)c2n1c3c(ccc(Cl)c3c4c(C)nn(C)c4C)c2CCCOc5cc(C)c(Cl)c(C)c5)c6cn(C)c7ccc(cc67)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl |
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IUPAC InChI | InChI=1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1 |
IUPAC InChI key | BSAYHBZFNXDOIJ-JOCHJYFZSA-N |
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wwPDB Information |
Atom count
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89 (50 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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2018-12-18
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Last modified at
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2019-04-12
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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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