Chemical Components in the PDB

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KCA : Summary

Code

KCA

One-letter code

X

Molecule name

methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl N-{1-[(4-fluorophenyl)methyl]-1H-indazole-3-carbonyl}-3-methyl-L-valinate
OpenEye OEToolkits 2.0.6 methyl (2~{S})-2-[[1-[(4-fluorophenyl)methyl]indazol-3-yl]carbonylamino]-3,3-dimethyl-butanoate

Formula

C22 H24 F N3 O3

Formal charge

0

Molecular weight

397.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C(OC)=O)C(C)(C)C)C(c2nn(Cc1ccc(cc1)F)c3c2cccc3)=O
SMILES CACTVS 3.385 COC(=O)[CH](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)C(C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)[C@@H](C(=O)OC)NC(=O)c1c2ccccc2n(n1)Cc3ccc(cc3)F

IUPAC InChI

InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1

IUPAC InChI key

RFCDVEHNYDVCMU-LJQANCHMSA-N
KCA

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-01-25

Status

Released

Obsoleted

Not Assigned