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49H : Summary
Code
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49H
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One-letter code
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X
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Molecule name
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4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
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Systematic names
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Formula
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C30 H30 Cl2 N4 O4
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Formal charge
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0
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Molecular weight
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581.49 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5)Cl |
SMILES
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CACTVS |
3.385 |
COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)OC |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)Cl)OC |
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IUPAC InChI | InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)11-12-24(25)29-34-27(20-5-4-6-22(32)15-20)28(19-7-9-21(31)10-8-19)36(29)30(38)35-14-13-33-26(37)17-35/h4-12,15-16,18,27-28H,13-14,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1 |
IUPAC InChI key | WCJXJRYBDXHZRN-WUFINQPMSA-N |
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wwPDB Information |
Atom count
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70 (40 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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2015-03-28
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Last modified at
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2016-01-22
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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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