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SummaryGeometryRelated PDB entries

XUO

Summary
Name:(1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone
Formula:C26 H29 Cl N6 O2
Formal charge:0
Formula weight:493 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1H-benzotriazol-5-yl){3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6(1H)-yl}methanone
OpenEye OEToolkits2.0.71~{H}-benzotriazol-5-yl-[3-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenyl)methoxy]-4,5,7,8-tetrahydro-1~{H}-pyrazolo[3,4-d]azepin-6-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)(C)c1cc(Cl)c(C)cc1COc1n[NH]c2CCN(CCc12)C(=O)c1ccc2[NH]nnc2c1
InChIInChI1.06InChI=1S/C26H29ClN6O2/c1-15-11-17(19(13-20(15)27)26(2,3)4)14-35-24-18-7-9-33(10-8-21(18)28-31-24)25(34)16-5-6-22-23(12-16)30-32-29-22/h5-6,11-13H,7-10,14H2,1-4H3,(H,28,31)(H,29,30,32)
InChIKeyInChI1.06WLWVDBWGJOBJJS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[nH]nnc5c4)c(cc1Cl)C(C)(C)C
SMILESCACTVS3.385Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc5[nH]nnc5c4)c(cc1Cl)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc5c(c4)nn[nH]5
SMILESOpenEye OEToolkits2.0.7Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc5c(c4)nn[nH]5

250835

PDB entries from 2026-03-18

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