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Summary Geometry Related PDB entries

4T2

Summary

Name:	tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
Formula:	C20 H24 N4 O5
Formal charge:	0
Formula weight:	400.428 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
OpenEye OEToolkits	1.9.2	tert-butyl N-[(1S)-2-(oxidanylamino)-1-[4-[3-[(Z)-N'-oxidanylcarbamimidoyl]phenyl]phenyl]-2-oxidanylidene-ethyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(OC(NC(c1ccc(cc1)c2cccc(c2)\C(=N\O)N)C(=O)NO)=O)(C)C
InChI	InChI	1.03	InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)22-16(18(25)24-28)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(21)23-27/h4-11,16,27-28H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m0/s1
InChIKey	InChI	1.03	CCCMQBNSUBVSAB-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cccc(c2)C(=NO)N)C(=O)NO

221371

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