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SummaryGeometryRelated PDB entries

QGS

Summary
Name:1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
Formula:C28 H28 N2 O4
Formal charge:0
Formula weight:456.533 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid
OpenEye OEToolkits2.0.71-[(2~{S})-2-[3-[(3~{S})-3-azanyl-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-yl-phenyl]-2-oxidanyl-ethyl]indole-7-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1n(c2c(cccc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)cc(c5)C(C)C)O
InChIInChI1.03InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1
InChIKeyInChI1.03GOERAAJVARXHDP-JWQCQUIFSA-N
SMILES_CANONICALCACTVS3.385CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C@H](O)Cn4ccc5cccc(C(O)=O)c45
SMILESCACTVS3.385CC(C)c1cc(cc(c1)c2ccc3OC[CH](N)c3c2)[CH](O)Cn4ccc5cccc(C(O)=O)c45
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)c1cc(cc(c1)[C@@H](Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)[C@@H](CO5)N
SMILESOpenEye OEToolkits2.0.7CC(C)c1cc(cc(c1)C(Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)C(CO5)N

218853

PDB entries from 2024-04-24

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