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- ChemComp-Q2P: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]aze... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q2P
NameName: 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine

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Chemical information

Composition
Formula: C25H33ClN8O5 / Number of atoms: 72 / Formula weight: 561.033 / Formal charge: 0
Others

6u9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q2P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U9R
History
Create componentSep 11, 2019
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01c2nc1n(cnc1c(N)n2)C5C(C(O)C(CN(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5)O
CACTVS 3.385N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1

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InChIKey

InChI 1.03XCVJSTZYHUNTCU-XCPBYIKRSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine
OpenEye OEToolkits 2.0.7(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[1-[(3-chlorophenyl)methyl]azetidin-3-yl]methyl]amino]-2-azanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-6u9r:
MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140)

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