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Summary Geometry Related PDB entries

D34

Summary

Name:	2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
Formula:	C26 H32 N4 O
Formal charge:	0
Formula weight:	416.558 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)
OpenEye OEToolkits	1.5.0	1-[4-[5-[4-[amino-(cyclobutylamino)methyl]phenyl]furan-2-yl]phenyl]-N-cyclobutyl-methanediamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)C(N)NC5CCC5
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCC5
SMILES	CACTVS	3.341	N[CH](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5
InChI	InChI	1.03	InChI=1S/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+
InChIKey	InChI	1.03	PSIYSVRPSISUSW-WMPKNSHKSA-N

222415

數據於2024-07-10公開中

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