Chemical Components in the PDB

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1I2 : Summary

Code

1I2

One-letter code

X

Molecule name

N-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide

Formula

C29 H31 Cl F2 N4 O

Formal charge

0

Molecular weight

525.032 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c(nn(c2ccc(F)cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(C5)CC4C6
SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5ccc(cc5F)F)c6ccc(cc6)Cl
Canonical SMILES CACTVS 3.385 Cc1c(nn(c2ccc(F)cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(C5)CC4C6
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5ccc(cc5F)F)c6ccc(cc6)Cl

IUPAC InChI

InChI=1S/C29H31ClF2N4O/c1-16-26(29(37)34-9-8-33-27-20-11-17-10-18(13-20)14-21(27)12-17)35-36(25-7-6-23(31)15-24(25)32)28(16)19-2-4-22(30)5-3-19/h2-7,15,17-18,20-21,27,33H,8-14H2,1H3,(H,34,37)/t17-,18+,20-,21+,27-

IUPAC InChI key

HCEMTEUNKPHHGT-MXLKCDAXSA-N
1I2

wwPDB Information

Atom count

68 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-21

Last modified at

2022-07-29

Status

Released

Obsoleted

Not Assigned