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Summary Geometry Related PDB entries

D18

Summary

Name:	2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN
Synonyms:	FURAMIDINE DERIVATIVE
Formula:	C24 H32 N4 O
Formal charge:	0
Formula weight:	392.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1c(ccc1c2ccc(cc2)C(N)NC(C)C)c3ccc(cc3)C(N)NC(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@H](N)NC(C)C
SMILES	CACTVS	3.341	CC(C)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)NC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(C)C)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(C)C)N
InChI	InChI	1.03	InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-14-22(29-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24+
InChIKey	InChI	1.03	MLUJKSDBDBJFEG-PSWAGMNNSA-N

222415

PDB entries from 2024-07-10

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