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Summary Geometry Related PDB entries

IY4

Summary

Name:	methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate
Formula:	C16 H16 N4 O4 S
Formal charge:	0
Formula weight:	360.388 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-(2-{[(2M)-2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]amino}prop-2-enoyl)-D-alaninate
OpenEye OEToolkits	2.0.7	methyl (2~{R})-2-[2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)carbonylamino]prop-2-enoylamino]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)C(C)NC(=O)C(=C)NC(=O)c1csc(n1)c1cnccc1
InChI	InChI	1.06	InChI=1S/C16H16N4O4S/c1-9(13(21)19-10(2)16(23)24-3)18-14(22)12-8-25-15(20-12)11-5-4-6-17-7-11/h4-8,10H,1H2,2-3H3,(H,18,22)(H,19,21)/t10-/m1/s1
InChIKey	InChI	1.06	RVPKOYWAKLWTTB-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)[C@@H](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2
SMILES	CACTVS	3.385	COC(=O)[CH](C)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(=O)OC)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)OC)NC(=O)C(=C)NC(=O)c1csc(n1)c2cccnc2

250835

PDB entries from 2026-03-18

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