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Summary Geometry Related PDB entries

5D8

Summary

Name:	ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
Formula:	C18 H23 N7 O3 S2
Formal charge:	0
Formula weight:	449.55 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl 2-(2-{2-[(1S)-1-amino-4-carbamimidamidobutyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
OpenEye OEToolkits	1.9.2	ethyl 2-[2-[2-[(1S)-1-azanyl-4-carbamimidamido-butyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(nc(C(CCCN/C(N)=N)N)s1)c3oc(c(c2nc(cs2)C(=O)OCC)n3)C
InChI	InChI	1.03	InChI=1S/C18H23N7O3S2/c1-3-27-17(26)12-8-30-16(24-12)13-9(2)28-14(25-13)11-7-29-15(23-11)10(19)5-4-6-22-18(20)21/h7-8,10H,3-6,19H2,1-2H3,(H4,20,21,22)/t10-/m0/s1
InChIKey	InChI	1.03	LDXVRBOROSJVJC-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@@H](N)CCCNC(N)=N
SMILES	CACTVS	3.385	CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH](N)CCCNC(N)=N
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	[H]/N=C(\N)/NCCC[C@@H](c1nc(cs1)c2nc(c(o2)C)c3nc(cs3)C(=O)OCC)N
SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CCCNC(=N)N)N)C

218853

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