YDK

2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE

Created:	2011-03-22
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where YDK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	12

2D diagram of YDK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(CARBAMOYLAMINO)-5-PHENYL-N-[(3S)-PIPERIDIN-3-YL]THIOPHENE-3-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	2-(aminocarbonylamino)-5-phenyl-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
Formula	C₁₇ H₂₀ N₄ O₂ S
Molecular Weight	344.431
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2sc(cc2C(=O)NC1CCCNC1)c3ccccc3)N
SMILES	CACTVS	3.370	NC(=O)Nc1sc(cc1C(=O)N[CH]2CCCNC2)c3ccccc3
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)NC3CCCNC3
Canonical SMILES	CACTVS	3.370	NC(=O)Nc1sc(cc1C(=O)N[C@H]2CCCNC2)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)c2cc(c(s2)NC(=O)N)C(=O)N[C@H]3CCCNC3
InChI	InChI	1.03	InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m0/s1
InChIKey	InChI	1.03	UXZRCIBKIDILEF-LBPRGKRZSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL487273
PubChem	11313946
ChEMBL	CHEMBL487273

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.