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Summary Geometry Related PDB entries

TL1

Summary

Name:	2,5-BIS-O-{3-[AMINO(IMINO)METHYL]PHENYL}-1,4:3,6-DIANHYDRO-D-GLUCITOL
Synonyms:	2,5-O,O-BIS-(3',3"-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL
Formula:	C20 H22 N4 O4
Formal charge:	0
Formula weight:	382.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1,4:3,6-dianhydro-2,5-bis-O-(3-carbamimidoylphenyl)-D-glucitol
OpenEye OEToolkits	1.5.0	3-[[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-2,3,3a,5,6,6a-hexahydrofuro[4,5-b]furan-3-yl]oxy]benzenecarboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cc(C(=[N@H])N)ccc1)C3C4OCC(Oc2cc(C(=[N@H])N)ccc2)C4OC3
SMILES_CANONICAL	CACTVS	3.341	NC(=N)c1cccc(O[C@@H]2CO[C@@H]3[C@H](CO[C@H]23)Oc4cccc(c4)C(N)=N)c1
SMILES	CACTVS	3.341	NC(=N)c1cccc(O[CH]2CO[CH]3[CH](CO[CH]23)Oc4cccc(c4)C(N)=N)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3Oc4cccc(c4)C(=N)N)C(=N)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)OC2COC3C2OCC3Oc4cccc(c4)C(=N)N)C(=N)N
InChI	InChI	1.03	InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
InChIKey	InChI	1.03	IBIUTOFGXGGVKQ-XMTFNYHQSA-N

218500

PDB entries from 2024-04-17

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