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Summary Geometry Related PDB entries

5D9

Summary

Name:	ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-1,3-thiazol-4-yl}-5-methyl-1,3-oxazol-4-yl)-1,3-thiazole-4-carboxylate
Formula:	C19 H25 N7 O3 S2
Formal charge:	0
Formula weight:	463.577 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl 2-(2-{2-[(1S)-4-carbamimidamido-1-(methylamino)butyl]-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)-4-carbamimidamido-1-(methylamino)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	O=C(c1nc(sc1)c2nc(oc2C)c3csc(n3)C(CCCN/C(N)=N)NC)OCC
InChI	InChI	1.03	InChI=1S/C19H25N7O3S2/c1-4-28-18(27)13-9-31-17(25-13)14-10(2)29-15(26-14)12-8-30-16(24-12)11(22-3)6-5-7-23-19(20)21/h8-9,11,22H,4-7H2,1-3H3,(H4,20,21,23)/t11-/m0/s1
InChIKey	InChI	1.03	BCNLEAFCBBRVEB-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[C@H](CCCNC(N)=N)NC
SMILES	CACTVS	3.385	CCOC(=O)c1csc(n1)c2nc(oc2C)c3csc(n3)[CH](CCCNC(N)=N)NC
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)NC
SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)c1csc(n1)c2c(oc(n2)c3csc(n3)C(CCCNC(=N)N)NC)C

225946

PDB entries from 2024-10-09

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