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700

Summary
Name:[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID
Synonyms:CP403700
(S)-1-{2-[(5-CHLORO-1H-INDOLE-2-CARBONYL)-AMINO]-3-PHENYL-PROPIONYL}-AZETIDINE-3-CARBOXYLATE
Formula:C22 H20 Cl N3 O4
Formal charge:0
Formula weight:425.865 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid
OpenEye OEToolkits1.5.01-[(2S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
SMILES_CANONICALCACTVS3.341OC(=O)[C@H]1CN(C1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILESCACTVS3.341OC(=O)[CH]1CN(C1)C(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C[C@@H](C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC(C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl
InChIInChI1.03InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKeyInChI1.03RONLONYAIBUEKT-IBGZPJMESA-N

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PDB entries from 2024-07-31

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