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Summary Geometry Related PDB entries

D24

Summary

Name:	2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN
Formula:	C28 H28 N4 O
Formal charge:	0
Formula weight:	436.548 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine)
OpenEye OEToolkits	1.5.0	1-[4-[5-[4-[amino-(1-cyclopenta-2,4-dienylamino)methyl]phenyl]furan-2-yl]phenyl]-N-(1-cyclopenta-2,4-dienyl)methanediamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)c4ccc(cc4)C(N)NC5C=CC=C5
SMILES_CANONICAL	CACTVS	3.341	N[C@H](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=CC=C5
SMILES	CACTVS	3.341	N[CH](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5C=CC=C5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5
InChI	InChI	1.03	InChI=1S/C28H28N4O/c29-27(31-23-5-1-2-6-23)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24-7-3-4-8-24/h1-18,23-24,27-28,31-32H,29-30H2/t27-,28+
InChIKey	InChI	1.03	IKWANHYVTLMFON-HNRBIFIRSA-N

222415

数据于2024-07-10公开中

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