Chemical Components in the PDB

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C4T : Summary

Code

C4T

One-letter code

X

Molecule name

~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide

Formula

C23 H20 Cl N3 O2

Formal charge

0

Molecular weight

405.877 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c(cc2O)[nH]nc3Cc4ccccc4
Canonical SMILES CACTVS 3.385 CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c(cc2O)[nH]nc3Cc4ccccc4

IUPAC InChI

InChI=1S/C23H20ClN3O2/c1-27(14-16-7-9-17(24)10-8-16)23(29)19-12-18-20(11-15-5-3-2-4-6-15)25-26-21(18)13-22(19)28/h2-10,12-13,28H,11,14H2,1H3,(H,25,26)

IUPAC InChI key

CPMQCYVAAOTGPW-UHFFFAOYSA-N
C4T

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-11

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned