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Summary Geometry Related PDB entries

MD5

Summary

Name:	N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
Formula:	C12 H12 N2 O7 S
Formal charge:	0
Formula weight:	328.298 Da
Component type:	L-peptide linking

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
OpenEye OEToolkits	1.7.2	(2R)-2-(carboxycarbonylamino)-3-[(3-nitrophenyl)methylsulfanyl]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=[N+]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKey	InChI	1.03	OBSYIMVMIJBTMQ-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)[C@H](CSCc1cccc(c1)[N+]([O-])=O)NC(=O)C(O)=O
SMILES	CACTVS	3.370	OC(=O)[CH](CSCc1cccc(c1)[N+]([O-])=O)NC(=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(cc(c1)[N+](=O)[O-])CSC[C@@H](C(=O)O)NC(=O)C(=O)O
SMILES	OpenEye OEToolkits	1.7.2	c1cc(cc(c1)[N+](=O)[O-])CSCC(C(=O)O)NC(=O)C(=O)O

246905

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