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Summary Geometry Related PDB entries

LUG

Summary

Name:	N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
Formula:	C16 H13 F3 I N5 O
Formal charge:	0
Formula weight:	475.207 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine
OpenEye OEToolkits	1.5.0	N-[5-[3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Ic1ccc(c(F)c1)Nc3c(F)c(F)ccc3c2nnc(o2)NCCN
SMILES_CANONICAL	CACTVS	3.341	NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
SMILES	CACTVS	3.341	NCCNc1oc(nn1)c2ccc(F)c(F)c2Nc3ccc(I)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)c3nnc(o3)NCCN
InChI	InChI	1.03	InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKey	InChI	1.03	FPDWDLAITHFTTP-UHFFFAOYSA-N

224572

數據於2024-09-04公開中

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