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Summary Geometry Related PDB entries

5AF

Summary

Name:	2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN
Formula:	C28 H40 N4 O
Formal charge:	0
Formula weight:	448.643 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]
OpenEye OEToolkits	1.5.0	1-[4-[5-[4-[amino-(pentan-3-ylamino)methyl]phenyl]furan-2-yl]phenyl]-N-pentan-3-yl-methanediamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)C(N)NC(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC
SMILES	CACTVS	3.341	CCC(CC)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)NC(CC)CC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N
SMILES	OpenEye OEToolkits	1.5.0	CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N
InChI	InChI	1.03	InChI=1S/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1
InChIKey	InChI	1.03	UJWNSGSFFBLTEL-NSOVKSMOSA-N

222415

건을2024-07-10부터공개중

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