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L88 : Summary
Code
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L88
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One-letter code
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X
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Molecule name
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(4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid
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Systematic names
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Formula
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C58 H66 N4 O11 S2
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Formal charge
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0
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Molecular weight
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1059.295 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)CCC(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCc6ccc(c5scc(c4ccccc4)c5)cc6)CCC(=O)O |
SMILES
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CACTVS |
3.370 |
OC(=O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[CH](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCc4ccc(cc4)c5cc(cs5)c6ccccc6 |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)CC[C@@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@H](CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CCc4ccc(cc4)c5cc(cs5)c6ccccc6 |
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IUPAC InChI | InChI=1S/C58H66N4O11S2/c63-53(25-17-41-13-19-45(20-14-41)51-37-47(39-74-51)43-9-3-1-4-10-43)61-49(23-27-55(65)66)57(69)59-29-7-31-71-33-35-73-36-34-72-32-8-30-60-58(70)50(24-28-56(67)68)62-54(64)26-18-42-15-21-46(22-16-42)52-38-48(40-75-52)44-11-5-2-6-12-44/h1-6,9-16,19-22,37-40,49-50H,7-8,17-18,23-36H2,(H,59,69)(H,60,70)(H,61,63)(H,62,64)(H,65,66)(H,67,68)/t49-,50-/m1/s1 |
IUPAC InChI key | PAOWMYIFDMOPGM-CDKYPKJRSA-N |
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wwPDB Information |
Atom count
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141 (75 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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2012-11-20
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Last modified at
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2013-04-19
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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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