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- ChemComp-PX0: (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},2... -

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Basic information

EntryDatabase: PDB chemical components / ID: PX0
NameName: (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19. ...Name: (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-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]oxy]-11-oxidanylidene-undec-2-enoic acid

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Chemical information

Composition
Formula: C39H53ClN2O11 / Number of atoms: 106 / Formula weight: 761.298 / Formal charge: 0
Others

8b7b

Type: non-polymer / PDB classification: HETAIN / Three letter code: PX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8B7B
History
Create componentOct 5, 2022
Initial releaseAug 23, 2023
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

CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCCCCC=CC(O)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4
OpenEye OEToolkits 3.1.0.0CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)CCCCCCCC=CC(=O)O)C)C)OC)(NC(=O)O2)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1\C=C\C=C(/C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CCCCCCC\C=C/C(O)=O)[C@]3(C)O[C@H]3[C@H](C)[C@H]4C[C@@]1(O)NC(=O)O4
OpenEye OEToolkits 3.1.0.0C[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)CCCCCCC/C=C\C(=O)O)C)\C)OC)(NC(=O)O2)O

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InChI

InChI 1.06InChI=1S/C39H53ClN2O11/c1-24-15-14-16-30(50-6)39(48)23-29(51-37(47)41-39)25(2)36-38(3,53-36)31(52-34(46)18-13-11-9-7-8-10-12-17-33(44)45)22-32(43)42(4)27-20-26(19-24)21-28(49-5)35(27)40/h12,14-17,20-21,25,29-31,36,48H,7-11,13,18-19,22-23H2,1-6H3,(H,41,47)(H,44,45)/b16-14+,17-12-,24-15+/t25-,29-,30-,31+,36+,38+,39+/m1/s1

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InChIKey

InChI 1.06JELCYAFKJPYLGA-UKDIEPIHSA-N

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PDB entries

Showing all 1 items

PDB-8b7b:
Tubulin - maytansinoid - 6 complex

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