YDJ

5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide

Created:	2011-03-22
Last modified:	2013-03-15

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4 entries where YDJ is found as a standalone ligand

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

2D diagram of YDJ

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Chemical Component Summary
Name	5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
Systematic Name (OpenEye OEToolkits)	3-(aminocarbonylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
Formula	C₁₇ H₁₉ F N₄ O₂ S
Molecular Weight	362.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1sc(cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3
SMILES	CACTVS	3.370	NC(=O)Nc1cc(sc1C(=O)N[CH]2CCCNC2)c3cccc(F)c3
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)F)c2cc(c(s2)C(=O)NC3CCCNC3)NC(=O)N
Canonical SMILES	CACTVS	3.370	NC(=O)Nc1cc(sc1C(=O)N[C@H]2CCCNC2)c3cccc(F)c3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)F)c2cc(c(s2)C(=O)N[C@H]3CCCNC3)NC(=O)N
InChI	InChI	1.03	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
InChIKey	InChI	1.03	IAYGCINLNONXHY-LBPRGKRZSA-N

Drug Info: DrugBank

DrugBank ID	DB12242
Name	AZD-7762
Groups	investigational
Description	AZD7762 has been investigated for the treatment of Cancer, Solid Tumors, and Advanced Solid Malignancies.
Synonyms	AZD-7762
Categories	Amides Sulfur Compounds
CAS number	860352-01-8

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2041933
PubChem	11152667
ChEMBL	CHEMBL2041933
ChEBI	CHEBI:131156

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.