D0Z

Sampatrilat

Created:	2017-12-15
Last modified:	2018-03-07

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3 entries where D0Z is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	3
Bond Count	81
Aromatic Bond Count	6

2D diagram of D0Z

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Chemical Component Summary
Name	Sampatrilat
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid
Formula	C₂₆ H₄₀ N₄ O₉ S
Molecular Weight	584.682
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
InChIKey	InChI	1.03	LPUDGHQMOAHMMF-JBACZVJFSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL42583
PubChem	6324648
ChEMBL	CHEMBL42583

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.