BTH

4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID

Created:	2004-01-09
Last modified:	2024-09-27

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1 entries where BTH is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	2
Bond Count	75
Aromatic Bond Count	22

2D diagram of BTH

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Chemical Component Summary
Name	4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-PENTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(3S)-4-oxo-3-[[(2S)-6-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]pentanoic acid
Formula	C₃₀ H₃₁ N₅ O₅ S
Molecular Weight	573.663
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(C(=O)C)NC(=O)C(c1sccc1)CCCCNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
SMILES	CACTVS	3.341	CC(=O)[CH](CC(O)=O)NC(=O)[CH](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4
Canonical SMILES	CACTVS	3.341	CC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c4sccc4
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)c1ccc(cc1)Nc2cnc3ccccc3n2)c4cccs4
InChI	InChI	1.03	InChI=1S/C30H31N5O5S/c1-19(36)25(17-28(37)38)35-30(40)22(26-10-6-16-41-26)7-4-5-15-31-29(39)20-11-13-21(14-12-20)33-27-18-32-23-8-2-3-9-24(23)34-27/h2-3,6,8-14,16,18,22,25H,4-5,7,15,17H2,1H3,(H,31,39)(H,33,34)(H,35,40)(H,37,38)/t22-,25+/m1/s1
InChIKey	InChI	1.03	FDQYFIJPZTYCIY-RDGATRHJSA-N

Related Resource References

Resource Name	Reference
PubChem	5287849

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.