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- ChemComp-XQ4: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: XQ4
NameName: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen- ...Name: (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name)

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Chemical information

Composition
Formula: C36H51ClN4O10 / Number of atoms: 102 / Formula weight: 735.264 / Formal charge: 0
Others

7l05

Type: non-polymer / PDB classification: HETAIN / Three letter code: XQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L05
History
Create componentDec 30, 2020
Initial releaseDec 22, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01N1(C(CC(C4(C(C(C3CC(C(OC)C=CC=C(C)Cc2cc(OC)c(Cl)c1c2)(NC(=O)O3)O)C)O4)C)OC(=O)C(C)N(C)C(CCNC)=O)=O)C
CACTVS 3.385CNCCC(=O)N(C)[CH](C)C(=O)O[CH]1CC(=O)N(C)c2cc(CC(=CC=C[CH](OC)[C]3(O)C[CH](OC(=O)N3)[CH](C)[CH]4O[C]14C)C)cc(OC)c2Cl
OpenEye OEToolkits 2.0.7CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)CCNC)C)C)OC)(NC(=O)O2)O

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SMILES CANONICAL

CACTVS 3.385CNCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C/C(=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)C)cc(OC)c2Cl
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCNC)C)\C)OC)(NC(=O)O2)O

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InChI

InChI 1.03InChI=1S/C36H51ClN4O10/c1-20-11-10-12-27(48-9)36(46)19-26(49-34(45)39-36)21(2)32-35(4,51-32)28(50-33(44)22(3)40(6)29(42)13-14-38-5)18-30(43)41(7)24-16-23(15-20)17-25(47-8)31(24)37/h10-12,16-17,21-22,26-28,32,38,46H,13-15,18-19H2,1-9H3,(H,39,45)/b12-10+,20-11+/t21-,22+,26+,27-,28+,32+,35+,36+/m1/s1

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InChIKey

InChI 1.03RHTUVJPQKKNTNZ-JLZGXKMHSA-N

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PDB entries

Showing all 1 items

PDB-7l05:
Complex of novel maytansinoid M24 bound to T2R-TTL (two tubulin alpha/beta heterodimers, RB3 stathmin-like domain, and tubulin tyrosine ligase)

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