0GE/PRD_000287

dansyl-Glu-Gly-Arg chloromethyl ketone

Created:	2008-09-14
Last modified:	2024-09-27

0GE/PRD_000287 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1CVW.

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Chemical Details
Formal Charge	0
Atom Count	80
Chiral Atom Count	3
Bond Count	81
Aromatic Bond Count	11

2D diagram of 0GE

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Chemical Component Summary
Name	dansyl-Glu-Gly-Arg chloromethyl ketone
Synonyms	1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form
Systematic Name (OpenEye OEToolkits)	5-[[2-[(6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl)amino]-2-oxidanylidene-ethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxidanylidene-pentanoic acid
Formula	C₂₆ H₃₈ Cl N₇ O₇ S
Molecular Weight	628.141
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClCC(O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2cccc1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N
SMILES	CACTVS	3.370	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=N)[CH](O)CCl
SMILES	OpenEye OEToolkits	1.7.2	CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(CCl)O
Canonical SMILES	CACTVS	3.370	CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl
Canonical SMILES	OpenEye OEToolkits	1.7.2	[H]/N=C(\\N)/NCCCC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	InChI	1.03	InChI=1S/C26H38ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,21,33,35H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-,21+/m0/s1
InChIKey	InChI	1.03	AKFRXQNHCCSRJN-IRFCIJBXSA-N

Related Resource References

Resource Name	Reference
PubChem	137347859

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.