Chemical Components in the PDB

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BOB : Summary

Code

BOB

One-letter code

X

Molecule name

(S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid

Systematic names

ProgramVersionName
ACDLabs 11.02 L-gamma-glutamyl-S-[(3S,4R)-1,4-dihydroxynonan-3-yl]-L-cysteinylglycine
OpenEye OEToolkits 1.6.1 (2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3S,4R)-1,4-dihydroxynonan-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C19 H35 N3 O8 S

Formal charge

0

Molecular weight

465.562 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(NC(C(=O)NCC(=O)O)CSC(C(O)CCCCC)CCO)CCC(C(=O)O)N
SMILES CACTVS 3.352 CCCCC[CH](O)[CH](CCO)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCC(C(CCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.352 CCCCC[C@@H](O)[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCC[C@H]([C@H](CCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C19H35N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h12-15,23-24H,2-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,14+,15-/m0/s1

IUPAC InChI key

CLEVVMDJDMEQKG-XQLPTFJDSA-N
BOB

wwPDB Information

Atom count

66 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-12

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned