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Summary Geometry Related PDB entries

D35

Summary

Name:	2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
Formula:	C30 H40 N4 O
Formal charge:	0
Formula weight:	472.665 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1c(ccc1c2ccc(cc2)C(N)NC3CCCCC3)c4ccc(cc4)C(N)NC5CCCCC5
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](NC1CCCCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCCCC5
SMILES	CACTVS	3.341	N[CH](NC1CCCCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCCCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCCCC4)C(N)NC5CCCCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCCCC4)C(N)NC5CCCCC5
InChI	InChI	1.03	InChI=1S/C30H40N4O/c31-29(33-25-7-3-1-4-8-25)23-15-11-21(12-16-23)27-19-20-28(35-27)22-13-17-24(18-14-22)30(32)34-26-9-5-2-6-10-26/h11-20,25-26,29-30,33-34H,1-10,31-32H2/t29-,30?/m0/s1
InChIKey	InChI	1.03	RSCUVHWEUSXGAS-UFXYQILXSA-N

226262

PDB entries from 2024-10-16

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