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Summary Geometry Related PDB entries

5D7

Summary

Name:	prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
Formula:	C12 H19 N5 O2 S
Formal charge:	0
Formula weight:	297.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	prop-2-en-1-yl 2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazole-4-carboxylate
OpenEye OEToolkits	1.9.2	prop-2-enyl 2-[(1S)-1-azanyl-4-carbamimidamido-butyl]-1,3-thiazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC[C@H]=C)c1csc(n1)C(CCCN/C(N)=N)N
InChI	InChI	1.03	InChI=1S/C12H19N5O2S/c1-2-6-19-11(18)9-7-20-10(17-9)8(13)4-3-5-16-12(14)15/h2,7-8H,1,3-6,13H2,(H4,14,15,16)/t8-/m0/s1
InChIKey	InChI	1.03	QJCBJWZIVFJHDU-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
SMILES	CACTVS	3.385	N[CH](CCCNC(N)=N)c1scc(n1)C(=O)OCC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C(/N)\NCCC[C@@H](c1nc(cs1)C(=O)OCC=C)N
SMILES	OpenEye OEToolkits	1.9.2	C=CCOC(=O)c1csc(n1)C(CCCNC(=N)N)N

223532

PDB entries from 2024-08-07

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