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- ChemComp-TKY: 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: TKY
NameName: 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4- ...Name: 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate

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Chemical information

Composition
Formula: C62H79F2N9O12 / Number of atoms: 164 / Formula weight: 1180.341 / Formal charge: 0
Others

6w8i

Type: non-polymer / PDB classification: HETAIN / Three letter code: TKY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6W8I
History
Create componentMar 24, 2020
Initial releaseNov 18, 2020
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 12.01C(OCCOCCOCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)=O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)cc5F)cc6)n7)N)C8)=O
CACTVS 3.385CN[CH](C)C(=O)N[CH](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCOC(=O)N3CCC[CH](C3)n4nc(c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[CH]1C(=O)N[CH]7CCCc8ccccc78)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C(=O)NC(C(=O)N1Cc2cc(ccc2CC1C(=O)NC3CCCc4c3cccc4)OCCOCCOCCOCCOCCOC(=O)N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)NC

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SMILES CANONICAL

CACTVS 3.385CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCOC(=O)N3CCC[C@H](C3)n4nc(c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[C@H]1C(=O)N[C@@H]7CCCc8ccccc78)C(C)(C)C
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(ccc2C[C@H]1C(=O)N[C@@H]3CCCc4c3cccc4)OCCOCCOCCOCCOCCOC(=O)N5CCC[C@H](C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(cc8F)F)C(=O)N)N)C(C)(C)C)NC

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InChI

InChI 1.03InChI=1S/C62H79F2N9O12/c1-39(67-5)58(75)69-55(62(2,3)4)60(77)72-37-43-34-47(21-17-42(43)35-51(72)59(76)68-50-14-8-11-40-10-6-7-13-48(40)50)83-32-30-81-28-26-79-24-25-80-27-29-82-31-33-84-61(78)71-23-9-12-45(38-71)73-56(65)53(57(66)74)54(70-73)41-15-19-46(20-16-41)85-52-22-18-44(63)36-49(52)64/h6-7,10,13,15-22,34,36,39,45,50-51,55,67H,8-9,11-12,14,23-33,35,37-38,65H2,1-5H3,(H2,66,74)(H,68,76)(H,69,75)/t39-,45+,50+,51-,55+/m0/s1

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InChIKey

InChI 1.03ZYNKGHHFEDYPKB-HQBWEIPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.0114-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
OpenEye OEToolkits 2.0.72-[2-[2-[2-[2-[[(3~{S})-2-[(2~{S})-3,3-dimethyl-2-[[(2~{S})-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1~{H}-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (3~{R})-3-[4-aminocarbonyl-5-azanyl-3-[4-[2,4-bis(fluoranyl)phenoxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

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PDB entries

Showing all 2 items

PDB-6w74:
Structure of cIAP with compound 15

PDB-6w8i:
Ternary complex structure - BTK cIAP compound 15

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