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Summary Geometry Related PDB entries

1D8

Summary

Name:	3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
Formula:	C26 H15 Cl F3 N O7
Formal charge:	0
Formula weight:	545.848 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{(2S)-2-(7-chloro-1,3-benzodioxol-5-yl)-4-hydroxy-5-oxo-3-[3-(trifluoromethyl)benzoyl]-2,5-dihydro-1H-pyrrol-1-yl}benzoic acid
OpenEye OEToolkits	1.7.6	3-[(2S)-2-(7-chloranyl-1,3-benzodioxol-5-yl)-4-oxidanyl-5-oxidanylidene-3-[3-(trifluoromethyl)phenyl]carbonyl-2H-pyrrol-1-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)C(=O)C5=C(O)C(=O)N(c2cc(C(=O)O)ccc2)C5c3cc4OCOc4c(Cl)c3
InChI	InChI	1.03	InChI=1S/C26H15ClF3NO7/c27-17-9-14(10-18-23(17)38-11-37-18)20-19(21(32)12-3-1-5-15(7-12)26(28,29)30)22(33)24(34)31(20)16-6-2-4-13(8-16)25(35)36/h1-10,20,33H,11H2,(H,35,36)/t20-/m0/s1
InChIKey	InChI	1.03	XYQJDZQSXLXEJQ-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1cccc(c1)N2[C@@H](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
SMILES	CACTVS	3.370	OC(=O)c1cccc(c1)N2[CH](c3cc(Cl)c4OCOc4c3)C(=C(O)C2=O)C(=O)c5cccc(c5)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N(C2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O

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