Chemical Components in the PDB

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U8B : Summary

Code

U8B

One-letter code

X

Molecule name

(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C22 H29 N5 O9 S2

Formal charge

0

Molecular weight

571.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC2(C(=O)NC(C(=O)N2)(CO)S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(Cc2ccccc2)NC(=O)[C@](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1

IUPAC InChI key

BVLPJUGYSWKCGB-HCIHMXRSSA-N
U8B

wwPDB Information

Atom count

67 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-28

Last modified at

2021-05-07

Status

Released

Obsoleted

Not Assigned