Chemical Components in the PDB

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S0L : Summary

Code

S0L

One-letter code

X

Molecule name

4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-cyclopropyl-1H-imidazol-1-yl)-N-[3-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 4-(4-cyclopropylimidazol-1-yl)-~{N}-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Formula

C23 H21 N7 O

Formal charge

0

Molecular weight

411.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c3cc(c1nncn1C2CC2)ccc3)C(=O)c4nccc(c4)n5cnc(c5)C6CC6
SMILES CACTVS 3.385 O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6
Canonical SMILES CACTVS 3.385 O=C(Nc1cccc(c1)c2nncn2C3CC3)c4cc(ccn4)n5cnc(c5)C6CC6
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)NC(=O)c2cc(ccn2)n3cc(nc3)C4CC4)c5nncn5C6CC6

IUPAC InChI

InChI=1S/C23H21N7O/c31-23(20-11-19(8-9-24-20)29-12-21(25-13-29)15-4-5-15)27-17-3-1-2-16(10-17)22-28-26-14-30(22)18-6-7-18/h1-3,8-15,18H,4-7H2,(H,27,31)

IUPAC InChI key

ZGCMQKWOUIMBEP-UHFFFAOYSA-N
S0L

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-13

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned