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Summary Geometry Related PDB entries

5XP

Summary

Name:	(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
Formula:	C15 H17 N7 O4
Formal charge:	0
Formula weight:	359.34 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
InChIKey	InChI	1.03	RVAKWTBISFVYTO-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(O)=O)c1
SMILES	CACTVS	3.385	NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N)CN
SMILES	OpenEye OEToolkits	2.0.4	c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N)CN

222415

건을2024-07-10부터공개중

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