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Summary Geometry Related PDB entries

1AF

Summary

Name:	2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN
Formula:	C28 H36 N4 O
Formal charge:	0
Formula weight:	444.612 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o3c(cc(c1ccc(cc1)C(N)NC2CCCC2)c3)c4ccc(cc4)C(N)NC5CCCC5
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4ccc(cc4)[C@@H](N)NC5CCCC5
SMILES	CACTVS	3.341	N[CH](NC1CCCC1)c2ccc(cc2)c3occ(c3)c4ccc(cc4)[CH](N)NC5CCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc(oc2)c3ccc(cc3)C(N)NC4CCCC4)C(N)NC5CCCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc(oc2)c3ccc(cc3)C(N)NC4CCCC4)C(N)NC5CCCC5
InChI	InChI	1.03	InChI=1S/C28H36N4O/c29-27(31-24-5-1-2-6-24)21-13-9-19(10-14-21)23-17-26(33-18-23)20-11-15-22(16-12-20)28(30)32-25-7-3-4-8-25/h9-18,24-25,27-28,31-32H,1-8,29-30H2/t27-,28-/m0/s1
InChIKey	InChI	1.03	FLFSILOLXPNOJR-NSOVKSMOSA-N

222415

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