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Summary Geometry Related PDB entries

4J4

Summary

Name:	S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
Formula:	C18 H18 F2 N2 O3 S
Formal charge:	0
Formula weight:	380.409 Da
Component type:	L-PEPTIDE LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
OpenEye OEToolkits	1.7.6	(2R)-2-azanyl-3-[2-[[4-[2,4-bis(fluoranyl)phenyl]phenyl]methylamino]-2-oxidanylidene-ethyl]sulfanyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F
InChI	InChI	1.03	InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1
InChIKey	InChI	1.03	OVDOQIXQRGSAFH-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O
SMILES	CACTVS	3.385	N[CH](CSCC(=O)NCc1ccc(cc1)c2ccc(F)cc2F)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)CSC[C@@H](C(=O)O)N)c2ccc(cc2F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=O)CSCC(C(=O)O)N)c2ccc(cc2F)F

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