Chemical Components in the PDB

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7FM : Summary

Code

7FM

One-letter code

X

Molecule name

25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one

Formula

C25 H26 F3 N7 O3 S

Formal charge

0

Molecular weight

561.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c2Nc1ncc(c(n1)NCc5c(N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)nccc5)C(F)(F)F
SMILES CACTVS 3.385 C[S](=O)(=O)N1CCCCC(=O)[N]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N1CCCCC(=O)[N@]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F

IUPAC InChI

InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)

IUPAC InChI key

FOLRUTAUDNCQAE-UHFFFAOYSA-N
7FM

wwPDB Information

Atom count

65 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-18

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned