VCP

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine

Created: 2020-07-29
Last modified:  2021-02-03

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count53
Aromatic Bond Count12
2D diagram of VCP
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Chemical Component Summary

Name(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-[(3~{S})-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid
FormulaC19 H20 N3 O8 P
Molecular Weight449.351
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1cnc(c(c1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP(O)(O)=O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CC2c3ccccc3NC2=O)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C[C@@H]2C(=O)Nc3ccccc23)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C[C@H]2c3ccccc3NC2=O)C(=O)O)O
InChIInChI1.03 InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,16,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-,16?/m0/s1
InChIKeyInChI1.03 ZXXYWPJNDHLAKD-ARQPKOPCSA-N