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Summary Geometry Related PDB entries

DPD

Summary

Name:	N-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE
Formula:	C34 H48 N2 O2
Formal charge:	0
Formula weight:	516.757 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N'-(3,3-diphenylpropyl)propane-1,3-diamine
OpenEye OEToolkits	1.5.0	N'-[(1R)-1-(3,4-dibutoxyphenyl)ethyl]-N-(3,3-diphenylpropyl)propane-1,3-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c1cc(ccc1OCCCC)C(NCCCNCCC(c2ccccc2)c3ccccc3)C)CCCC
SMILES_CANONICAL	CACTVS	3.341	CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3
SMILES	CACTVS	3.341	CCCCOc1ccc(cc1OCCCC)[CH](C)NCCCNCCC(c2ccccc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3
SMILES	OpenEye OEToolkits	1.5.0	CCCCOc1ccc(cc1OCCCC)C(C)NCCCNCCC(c2ccccc2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1
InChIKey	InChI	1.03	VSFIKHFVWBEFKU-MUUNZHRXSA-N

218500

PDB entries from 2024-04-17

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