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- ChemComp-XZM: N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: XZM
NameName: N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4- ...Name: N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide

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Chemical information

Composition
Formula: C42H40F3N7O7S5 / Number of atoms: 104 / Formula weight: 972.13 / Formal charge: 0
Others

7lh7

Type: non-polymer / PDB classification: HETAIN / Three letter code: XZM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LH7
History
Create componentJan 22, 2021
Initial releaseJun 23, 2021
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 12.01N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
CACTVS 3.385FC(F)(F)[S](=O)(=O)c1cc(ccc1N[CH](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
OpenEye OEToolkits 2.0.7c1ccc(cc1)SCC(CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)[S](=O)(=O)c1cc(ccc1N[C@H](CCN2CCOCC2)CSc3ccccc3)[S](=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(C(=O)Nc7sc8ccccc8n7)c6C5
OpenEye OEToolkits 2.0.7c1ccc(cc1)SC[C@@H](CCN2CCOCC2)Nc3ccc(cc3S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c4csc(n4)N5CCc6cccc(c6C5)C(=O)Nc7nc8ccccc8s7

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InChI

InChI 1.03InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1

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InChIKey

InChI 1.03GSXZYBFDAFXVFZ-MUUNZHRXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
OpenEye OEToolkits 2.0.72-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-~{N}-[4-[[(2~{R})-4-morpholin-4-yl-1-phenylsulfanyl-butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-1,3-thiazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7lh7:
Crystal structure of BCL-XL in complex with a benzothiazole-based inhibitor

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