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SummaryGeometryRelated PDB entries

YW1

Summary
Name:9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
Formula:C29 H32 N4 O4
Formal charge:0
Formula weight:500.589 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.019-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
OpenEye OEToolkits2.0.79-(cyclopropylmethyl)-7-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]carbonyl-3-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1noc(C)c1c1cc(C(N)=O)c2c(c1)c1ccc(cc1n2CC1CC1)C(=O)N1CC(C)OC(C)C1
InChIInChI1.03InChI=1S/C29H32N4O4/c1-15-12-32(13-16(2)36-15)29(35)20-7-8-22-23-9-21(26-17(3)31-37-18(26)4)10-24(28(30)34)27(23)33(25(22)11-20)14-19-5-6-19/h7-11,15-16,19H,5-6,12-14H2,1-4H3,(H2,30,34)/t15-,16+
InChIKeyInChI1.03JXLZXVRZRJJOGR-IYBDPMFKSA-N
SMILES_CANONICALCACTVS3.385C[C@H]1CN(C[C@@H](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O
SMILESCACTVS3.385C[CH]1CN(C[CH](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6C[C@H](O[C@H](C6)C)C
SMILESOpenEye OEToolkits2.0.7Cc1c(c(on1)C)c2cc3c4ccc(cc4n(c3c(c2)C(=O)N)CC5CC5)C(=O)N6CC(OC(C6)C)C

223532

PDB entries from 2024-08-07

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