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Summary Geometry Related PDB entries

BMO

Summary

Name:	N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-1,3-DIAMINE
Synonyms:	1,3-PROPANEDIAMINE N-9-ACRIDINYL-N -[3-(9-ACRIDINYLAMINO)PROPYL]
Formula:	C32 H31 N5
Formal charge:	0
Formula weight:	485.622 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine
OpenEye OEToolkits	1.5.0	N'-acridin-9-yl-N-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(cccc1)c(c3c2cccc3)NCCCNCCCNc4c6c(nc5c4cccc5)cccc6
SMILES_CANONICAL	CACTVS	3.341	C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
SMILES	CACTVS	3.341	C(CNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c3ccccc3n2)NCCCNCCCNc4c5ccccc5nc6c4cccc6
InChI	InChI	1.03	InChI=1S/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37)
InChIKey	InChI	1.03	WGBHBVVVCBOHMA-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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