Chemical Components in the PDB

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GAH : Summary

Code

GAH

One-letter code

X

Molecule name

N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)METHYL]AMINO}METHYL)CYCLOHEXYL]CARBONYL}-3-CYCLOHEXYL-L-ALANYL)AZETIDIN-2-YL]CARBONYL}-L-TYROSYL-N~6~-[AMINO(IMINO)METHYL]-L-LYSINAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(2S)-1-(N-{[cis-4-(carbamimidamidomethyl)cyclohexyl]carbonyl}-3-cyclohexyl-D-alanyl)azetidin-2-yl]carbonyl}-D-tyrosyl-N~6~-carbamimidoyl-L-lysinamide
OpenEye OEToolkits 1.7.0 (2S)-N-[(2R)-1-[[(2S)-1-azanyl-6-carbamimidamido-1-oxo-hexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxo-propan-2-yl]-1-[(2R)-2-[[4-(carbamimidamidomethyl)cyclohexyl]carbonylamino]-3-cyclohexyl-propanoyl]azetidine-2-carboxamide

Formula

C38 H61 N11 O6

Formal charge

0

Molecular weight

767.961 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)N)CCCCNC(=[N@H])N)Cc1ccc(O)cc1)C4N(C(=O)C(NC(=O)C2CCC(CNC(=[N@H])N)CC2)CC3CCCCC3)CC4
SMILES CACTVS 3.385 NC(=N)NCCCC[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH]2CCN2C(=O)[CH](CC3CCCCC3)NC(=O)[CH]4CC[CH](CC4)CNC(N)=N)C(N)=O
SMILES OpenEye OEToolkits 1.7.5 c1cc(ccc1CC(C(=O)NC(CCCCNC(=N)N)C(=O)N)NC(=O)C2CCN2C(=O)C(CC3CCCCC3)NC(=O)C4CCC(CC4)CNC(=N)N)O
Canonical SMILES CACTVS 3.385 NC(=N)NCCCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)[C@H]4CC[C@H](CC4)CNC(N)=N)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 [H]/N=C(\N)/NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)[C@@H]2CCN2C(=O)[C@@H](CC3CCCCC3)NC(=O)C4CCC(CC4)CN/C(=N/[H])/N

IUPAC InChI

InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

IUPAC InChI key

PCCHJIAHIWBHDQ-CNXMXSPQSA-N

Has sub-components

 029 , 02A , DTY
GAH

wwPDB Information

Atom count

116 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned