Chemical Components in the PDB

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21T : Summary

Code

21T

One-letter code

X

Molecule name

4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{5-tert-butyl-4-[(1R,2s,3S,5r,7r)-tricyclo[3.3.1.1~3,7~]dec-2-ylcarbamoyl]-1H-pyrazol-1-yl}benzoic acid
OpenEye OEToolkits 1.9.2 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid

Formula

C25 H31 N3 O3

Formal charge

0

Molecular weight

421.532 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(cc1)n2ncc(c2C(C)(C)C)C(=O)NC5C3CC4CC(C3)CC5C4
SMILES CACTVS 3.385 CC(C)(C)c1n(ncc1C(=O)NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical SMILES CACTVS 3.385 CC(C)(C)c1n(ncc1C(=O)NC2C3CC4CC(C3)CC2C4)c5ccc(cc5)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5

IUPAC InChI

InChI=1S/C25H31N3O3/c1-25(2,3)22-20(13-26-28(22)19-6-4-16(5-7-19)24(30)31)23(29)27-21-17-9-14-8-15(11-17)12-18(21)10-14/h4-7,13-15,17-18,21H,8-12H2,1-3H3,(H,27,29)(H,30,31)/t14-,15+,17-,18+,21-

IUPAC InChI key

XWBXJBSVYVJAMZ-RCQAVAAASA-N
21T

wwPDB Information

Atom count

62 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-07

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned