180

2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID

Created:	2004-07-20
Last modified:	2021-03-01

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1 entries where 180 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	15

2D diagram of 180

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Chemical Component Summary
Name	2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID
Synonyms	MERCK L739758
Systematic Name (OpenEye OEToolkits)	(2R)-3-[[5-(2-piperidin-4-ylethyl)thieno[5,4-b]thiophen-2-yl]carbonylamino]-2-(pyridin-3-ylsulfonylamino)propanoic acid
Formula	C₂₂ H₂₆ N₄ O₅ S₃
Molecular Weight	522.661
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4
SMILES	CACTVS	3.341	OC(=O)[CH](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cnc1)S(=O)(=O)NC(CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O
Canonical SMILES	CACTVS	3.341	OC(=O)[C@@H](CNC(=O)c1sc2sc(CCC3CCNCC3)cc2c1)N[S](=O)(=O)c4cccnc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cnc1)S(=O)(=O)N[C@H](CNC(=O)c2cc3cc(sc3s2)CCC4CCNCC4)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1
InChIKey	InChI	1.03	QDIFCBMBPLLNGR-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	448813
ChEMBL	CHEMBL1229688

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