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Summary Geometry Related PDB entries

Q5G

Summary

Name:	3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
Formula:	C14 H16 N2 O5 S
Formal charge:	0
Formula weight:	324.352 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid
OpenEye OEToolkits	2.0.7	3-[2-[(2~{R})-2-aminocarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxidanylidene-ethyl]sulfanylpropanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)CCSCC(N2c1c(cccc1)OC(C2)C(N)=O)=O
InChI	InChI	1.03	InChI=1S/C14H16N2O5S/c15-14(20)11-7-16(9-3-1-2-4-10(9)21-11)12(17)8-22-6-5-13(18)19/h1-4,11H,5-8H2,(H2,15,20)(H,18,19)/t11-/m1/s1
InChIKey	InChI	1.03	SDNYVGUVTOZEQL-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@H]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
SMILES	CACTVS	3.385	NC(=O)[CH]1CN(C(=O)CSCCC(O)=O)c2ccccc2O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)N(C[C@@H](O2)C(=O)N)C(=O)CSCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)N(CC(O2)C(=O)N)C(=O)CSCCC(=O)O

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