Chemical Components in the PDB

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C51 : Summary

Code

C51

One-letter code

X

Molecule name

(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-(4-cyanophenyl)-2-(4-quinolin-4-ylcyclohexyl)propanamide

Formula

C25 H25 N3 O

Formal charge

0

Molecular weight

383.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O
SMILES CACTVS 3.385 C[CH]([CH]1CC[CH](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N
SMILES OpenEye OEToolkits 2.0.6 CC(C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N
Canonical SMILES CACTVS 3.385 C[C@H]([C@@H]1CC[C@@H](CC1)c2ccnc3ccccc23)C(=O)Nc4ccc(cc4)C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](C1CCC(CC1)c2ccnc3c2cccc3)C(=O)Nc4ccc(cc4)C#N

IUPAC InChI

InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1

IUPAC InChI key

GDSGPUWADCUKPY-RLLQIKCJSA-N
C51

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-13

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned