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Summary Geometry Related PDB entries

7WJ

Summary

Name:	(2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid
Formula:	C20 H19 N5 O3
Formal charge:	0
Formula weight:	377.397 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-4-[(2,6-dipyridin-2-ylpyridin-4-yl)carbonylamino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)C(CCNC(c2cc(c1ncccc1)nc(c2)c3ccccn3)=O)N
InChI	InChI	1.03	InChI=1S/C20H19N5O3/c21-14(20(27)28)7-10-24-19(26)13-11-17(15-5-1-3-8-22-15)25-18(12-13)16-6-2-4-9-23-16/h1-6,8-9,11-12,14H,7,10,21H2,(H,24,26)(H,27,28)/t14-/m0/s1
InChIKey	InChI	1.03	ZWXHAHZUODFFJB-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O
SMILES	CACTVS	3.385	N[CH](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCC[C@@H](C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCCC(C(=O)O)N

222415

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