Chemical Components in the PDB

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GCG : Summary

Code

GCG

One-letter code

X

Molecule name

BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE

Synonyms

TRYPANOTHIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,7R,26R,31S)-2,31-diamino-5,8,11,22,25,28-hexaoxo-7,26-bis(sulfanylmethyl)-6,9,12,16,21,24,27-heptaazadotriacontane-1,32-dioic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-[[(2R)-1-[[2-[4-[3-[2-[[(2R)-2-[[(4S)-4-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]propylamino]butylamino]-2-oxo-ethyl]amino]-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C27 H49 N9 O10 S2

Formal charge

0

Molecular weight

723.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC(=O)NCCCNCCCCNC(=O)CNC(=O)C(NC(=O)CCC(C(=O)O)N)CS)C(NC(=O)CCC(C(=O)O)N)CS
SMILES CACTVS 3.341 N[CH](CCC(=O)N[CH](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[CH](CS)NC(=O)CC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N)CNCCCNC(=O)CNC(=O)C(CS)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/t16-,17-,18-,19-/m0/s1

IUPAC InChI key

PHDOXVGRXXAYEB-VJANTYMQSA-N
GCG

wwPDB Information

Atom count

97 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned