Chemical Components in the PDB

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FF1 : Summary

Code

FF1

One-letter code

X

Molecule name

(4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide

Formula

C30 H29 F N6 O3

Formal charge

0

Molecular weight

540.588 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4
SMILES OpenEye OEToolkits 2.0.4 Cc1cccc(c1CCNC(=O)c2cc(ccc2F)C3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C
Canonical SMILES CACTVS 3.385 CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cccc(c1CCNC(=O)c2cc(ccc2F)[C@H]3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C

IUPAC InChI

InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1

IUPAC InChI key

QTCMCOOGSCOKGD-MHZLTWQESA-N
FF1

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-11

Last modified at

2016-05-06

Status

Released

Obsoleted

Not Assigned