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SummaryGeometryRelated PDB entries

NJ3

Summary
Name:2-chloranyl-1-[3-[(2R,6S)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone
Formula:C25 H35 Cl2 N3 O3
Formal charge:0
Formula weight:496.47 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-chloranyl-1-[3-[(2~{R},6~{S})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C25H35Cl2N3O3/c1-18-15-25(16-19(2)33-18,28-21-5-3-20(27)4-6-21)23(32)30-13-9-24(10-14-30)7-11-29(12-8-24)22(31)17-26/h3-6,18-19,28H,7-17H2,1-2H3/t18-,19+,25+
InChIKeyInChI1.06JLJRLKQYLPGKGI-XMZFGDCGSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CC(C[C@@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(CCN(CC4)C(=O)CCl)CC3
SMILESCACTVS3.385C[CH]1CC(C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(CCN(CC4)C(=O)CCl)CC3
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CC(C[C@@H](O1)C)(C(=O)N2CCC3(CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.7CC1CC(CC(O1)C)(C(=O)N2CCC3(CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)Cl

222415

PDB entries from 2024-07-10

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