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Summary Geometry Related PDB entries

P74

Summary

Name:	TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE
Formula:	C24 H36 I N3 O3
Formal charge:	0
Formula weight:	541.465 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate
OpenEye OEToolkits	1.9.2	tert-butyl N-[3-[3-[[4-(diethylamino)piperidin-1-yl]methyl]-5-iodanyl-4-oxidanyl-phenyl]prop-2-ynyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2
InChI	InChI	1.03	InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30)
InChIKey	InChI	1.03	FCYRMDPXMJYHRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C
SMILES	CACTVS	3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C

223532

PDB entries from 2024-08-07

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