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Summary Geometry Related PDB entries

IQB

Summary

Name:	N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-ISOQUINOLINE SULFONAMIDE
Synonyms:	H-89
Formula:	C20 H20 Br N3 O2 S
Formal charge:	0
Formula weight:	446.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide
OpenEye OEToolkits	1.5.0	N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc1ccc(cc1)\C=C\CNCCNS(=O)(=O)c2cccc3c2ccnc3
SMILES_CANONICAL	CACTVS	3.341	Brc1ccc(/C=C/CNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
SMILES	CACTVS	3.341	Brc1ccc(C=CCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc2cnccc2c(c1)S(=O)(=O)NCCNC\C=C\c3ccc(cc3)Br
SMILES	OpenEye OEToolkits	1.5.0	c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br
InChI	InChI	1.03	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
InChIKey	InChI	1.03	ZKZXNDJNWUTGDK-NSCUHMNNSA-N

222415

PDB entries from 2024-07-10

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