C72

2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide

Created:	2010-12-01
Last modified:	2011-06-04

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1 entries where C72 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	1
Bond Count	48
Aromatic Bond Count	17

2D diagram of C72

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Chemical Component Summary
Name	2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide
Systematic Name (OpenEye OEToolkits)	2-(4-chlorophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
Formula	C₁₉ H₁₉ Cl N₄ O S
Molecular Weight	386.898
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N)cc4
SMILES	CACTVS	3.370	NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl
Canonical SMILES	CACTVS	3.370	NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
InChIKey	InChI	1.03	QTBPGDBHORPJSA-ZDUSSCGKSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1231626
PubChem	44133237
ChEMBL	CHEMBL1231626

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.