Chemical Components in the PDB

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CVJ : Summary

Code

CVJ

One-letter code

X

Molecule name

(1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
OpenEye OEToolkits 2.0.6 (1~{S},2~{S})-~{N}-[4-[(1~{S})-1-(propanoylamino)ethyl]phenyl]-2-pyridin-3-yl-cyclopropane-1-carboxamide

Formula

C20 H23 N3 O2

Formal charge

0

Molecular weight

337.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1NC(C3C(c2cccnc2)C3)=O)C(NC(CC)=O)C
SMILES CACTVS 3.385 CCC(=O)N[CH](C)c1ccc(NC(=O)[CH]2C[CH]2c3cccnc3)cc1
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)NC(C)c1ccc(cc1)NC(=O)C2CC2c3cccnc3
Canonical SMILES CACTVS 3.385 CCC(=O)N[C@@H](C)c1ccc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N[C@@H](C)c1ccc(cc1)NC(=O)[C@H]2C[C@@H]2c3cccnc3

IUPAC InChI

InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1

IUPAC InChI key

KBYVLVXBCRUYTD-VHSSKADRSA-N
CVJ

wwPDB Information

Atom count

48 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-04

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned