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- ChemComp-WLW: (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxypheny... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: WLW
NameName: (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6- ...Name: (7R,20P)-18-chloro-1-(4-fluorophenyl)-10-{[(2M)-2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy}-19-methyl-15-[2-(4-methylpiperazin-1-yl)ethyl]-7,8,15,16-tetrahydro-14H-17,20-etheno-9,13-(metheno)-6-oxa-2-thia-3,5,15-triazacyclooctadeca[1,2,3-cd]indene-7-carboxylic acid

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Chemical information

Composition
Formula: C49H47ClFN7O5S / Number of atoms: 111 / Formula weight: 900.458 / Formal charge: 0
Others

8el0

Type: non-polymer / PDB classification: HETAIN / Three letter code: WLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EL0
History
Create componentSep 28, 2022
Initial releaseOct 4, 2023
External linksUniChem / ChemSpider / 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 12.01COc1ccccc1c1nccc(n1)COc1ccc2cc1CC(Oc1ncnc3sc(c(c13)c1ccc(CN(CCN3CCN(C)CC3)C2)c(Cl)c1C)c1ccc(F)cc1)C(=O)O
CACTVS 3.385COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[CH](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2
OpenEye OEToolkits 2.0.7Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)CC(Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1c2nccc(COc3ccc4CN(CCN5CCN(C)CC5)Cc6ccc(c(C)c6Cl)c7c(sc8ncnc(O[C@H](Cc3c4)C(O)=O)c78)c9ccc(F)cc9)n2
OpenEye OEToolkits 2.0.7Cc1c-2ccc(c1Cl)CN(Cc3ccc(c(c3)C[C@@H](Oc4c5c2c(sc5ncn4)c6ccc(cc6)F)C(=O)O)OCc7ccnc(n7)c8ccccc8OC)CCN9CCN(CC9)C

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InChI

InChI 1.06InChI=1S/C49H47ClFN7O5S/c1-30-37-14-11-33(44(30)50)27-58(23-22-57-20-18-56(2)19-21-57)26-31-8-15-39(62-28-36-16-17-52-46(55-36)38-6-4-5-7-40(38)61-3)34(24-31)25-41(49(59)60)63-47-43-42(37)45(64-48(43)54-29-53-47)32-9-12-35(51)13-10-32/h4-17,24,29,41H,18-23,25-28H2,1-3H3,(H,59,60)/t41-/m1/s1

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InChIKey

InChI 1.06QJRYSHRMBBGWBX-VQJSHJPSSA-N

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PDB entries

Showing all 1 items

PDB-8el0:
Structure of MBP-Mcl-1 in complex with a macrocyclic compound

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