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Summary Geometry Related PDB entries

E97

Summary

Name:	[3-(4-{2'-[4-(3-DIMETHYLAMINO-PROPOXY)-PHENYL]-3H,3'H-[5,5']BIBENZOIMIDAZOLYL-2-YL}-PHENOXY)-PROPYL]-DIMETHYL-AMINE
Formula:	C36 H40 N6 O2
Formal charge:	0
Formula weight:	588.742 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3,3'-[1H,3'H-5,5'-bibenzimidazole-2,2'-diylbis(benzene-4,1-diyloxy)]bis(N,N-dimethylpropan-1-amine)
OpenEye OEToolkits	1.5.0	3-[4-[6-[2-[4-(3-dimethylaminopropoxy)phenyl]-1H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethyl-propan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1ccc(cc1)c6nc5ccc(c4ccc2c(nc(n2)c3ccc(OCCCN(C)C)cc3)c4)cc5n6)CCCN(C)C
SMILES_CANONICAL	CACTVS	3.341	CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6
SMILES	CACTVS	3.341	CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5nc([nH]c5c4)c6ccc(OCCCN(C)C)cc6
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C
SMILES	OpenEye OEToolkits	1.5.0	CN(C)CCCOc1ccc(cc1)c2[nH]c3ccc(cc3n2)c4ccc5c(c4)[nH]c(n5)c6ccc(cc6)OCCCN(C)C
InChI	InChI	1.03	InChI=1S/C36H40N6O2/c1-41(2)19-5-21-43-29-13-7-25(8-14-29)35-37-31-17-11-27(23-33(31)39-35)28-12-18-32-34(24-28)40-36(38-32)26-9-15-30(16-10-26)44-22-6-20-42(3)4/h7-18,23-24H,5-6,19-22H2,1-4H3,(H,37,39)(H,38,40)
InChIKey	InChI	1.03	MZGMYDKOHYOXKR-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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