Chemical Components in the PDB

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IF1 : Summary

Code

IF1

One-letter code

X

Molecule name

(1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,3S,4S)-3-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)cyclopentane-1-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},4~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-[1,1,3,3,3-pentakis(fluoranyl)prop-1-en-2-yl]cyclopentane-1-carboxylic acid

Formula

C17 H18 F5 N2 O7 P

Formal charge

0

Molecular weight

488.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C2CC(N=[C@H]c1c(c(ncc1COP(=O)(O)O)C)O)C(C2)C(/C(F)(F)F)=C(/F)F)(O)=O
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2C[CH](C[CH]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CC(CC2C(=C(F)F)C(F)(F)F)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@H]2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C2C[C@H](C[C@H]2C(=C(F)F)C(F)(F)F)C(=O)O)O

IUPAC InChI

InChI=1S/C17H18F5N2O7P/c1-7-14(25)11(9(4-23-7)6-31-32(28,29)30)5-24-12-3-8(16(26)27)2-10(12)13(15(18)19)17(20,21)22/h4-5,8,10,12,25H,2-3,6H2,1H3,(H,26,27)(H2,28,29,30)/b24-5+/t8-,10+,12-/m0/s1

IUPAC InChI key

NXIZEOJYEPCEAL-UJKLFKHKSA-N
IF1

wwPDB Information

Atom count

50 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-27

Last modified at

2021-01-01

Status

Released

Obsoleted

Not Assigned