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- ChemComp-KQV: [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)a... -

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Basic information

EntryDatabase: PDB chemical components / ID: KQV
NameName: [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl] ...Name: [(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)

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Chemical information

Composition
Formula: C40H44F2N7O9P / Number of atoms: 103 / Formula weight: 835.789 / Formal charge: 0
Others

6njs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NJS
History
Create componentJan 7, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1(C(F)(P(=O)(O)O)F)cc2c(cc1)nc(c2)C(NC4C(=O)N3C(CCC3CCN(C4)C(=O)C)C(NC(C(=O)NC(c5ccccc5)c6ccccc6)CCC(=O)N)=O)=O
CACTVS 3.385CC(=O)N1CC[CH]2CC[CH](N2C(=O)[CH](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6
OpenEye OEToolkits 2.0.6CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)NC(CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3[nH]c4ccc(cc4c3)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c5ccccc5)c6ccccc6
OpenEye OEToolkits 2.0.6CC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)c3cc4cc(ccc4[nH]3)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NC(c5ccccc5)c6ccccc6

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InChI

InChI 1.03InChI=1S/C40H44F2N7O9P/c1-23(50)48-19-18-28-13-16-33(38(54)45-30(15-17-34(43)51)36(52)47-35(24-8-4-2-5-9-24)25-10-6-3-7-11-25)49(28)39(55)32(22-48)46-37(53)31-21-26-20-27(12-14-29(26)44-31)40(41,42)59(56,57)58/h2-12,14,20-21,28,30,32-33,35,44H,13,15-19,22H2,1H3,(H2,43,51)(H,45,54)(H,46,53)(H,47,52)(H2,56,57,58)/t28-,30+,32+,33+/m1/s1

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InChIKey

InChI 1.03HBICZHLVBCLHSV-VUCLUUCHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2-{[(5S,8S,10aR)-3-acetyl-8-({(2S)-5-amino-1-[(diphenylmethyl)amino]-1,5-dioxopentan-2-yl}carbamoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl}-1H-indol-5-yl)(difluoro)methyl]phosphonic acid (non-preferred name)
OpenEye OEToolkits 2.0.6[[2-[[(5~{S},8~{S},10~{a}~{R})-8-[[(2~{S})-5-azanyl-1-[(diphenylmethyl)amino]-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-3-ethanoyl-6-oxidanylidene-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1~{H}-indol-5-yl]-bis(fluoranyl)methyl]phosphonic acid

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PDB entries

Showing all 2 items

PDB-6njs:
Stat3 Core in complex with compound SD36

PDB-6nuq:
Stat3 Core in complex with compound SI109

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