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Summary Geometry Related PDB entries

D19

Summary

Name:	2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN
Synonyms:	FURAMIDINE DERIVATIVE
Formula:	C24 H28 N4 O
Formal charge:	0
Formula weight:	388.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1c(ccc1c2ccc(cc2)C(N)NC3CC3)c4ccc(cc4)C(N)NC5CC5
SMILES_CANONICAL	CACTVS	3.341	N[C@@H](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CC5
SMILES	CACTVS	3.341	N[CH](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CC4)C(N)NC5CC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CC4)C(N)NC5CC5
InChI	InChI	1.03	InChI=1S/C24H28N4O/c25-23(27-19-9-10-19)17-5-1-15(2-6-17)21-13-14-22(29-21)16-3-7-18(8-4-16)24(26)28-20-11-12-20/h1-8,13-14,19-20,23-24,27-28H,9-12,25-26H2/t23-,24+
InChIKey	InChI	1.03	YKBBTHHMEIPZMC-PSWAGMNNSA-N

224931

PDB entries from 2024-09-11

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