Chemical Components in the PDB

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0GM : Summary

Code

0GM

One-letter code

X

Molecule name

N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide

Synonyms

CP-129,541

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide
OpenEye OEToolkits 1.7.0 N-[(7S,10S,11S,15S)-11-hydroxy-10,15-bis(2-methylpropyl)-4,8,13,16-tetraoxo-3,9,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-7-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide

Formula

C51 H61 N5 O6

Formal charge

0

Molecular weight

840.06 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C6NC(C(O)CC(=O)NC(C(=O)NCc1cccc(c1)CNC(=O)CCC6NC(=O)C(Cc3c2ccccc2ccc3)Cc5c4ccccc4ccc5)CC(C)C)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH]1NC(=O)[CH](CCC(=O)NCc2cccc(CNC(=O)[CH](CC(C)C)NC(=O)C[CH]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
SMILES OpenEye OEToolkits 1.7.0 CC(C)CC1C(CC(=O)NC(C(=O)NCc2cccc(c2)CNC(=O)CCC(C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCc2cccc(CNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)C[C@H]1[C@H](CC(=O)N[C@H](C(=O)NCc2cccc(c2)CNC(=O)CC[C@@H](C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O

IUPAC InChI

InChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1

IUPAC InChI key

KFCMUWOMPCWWCH-AXYJRABVSA-N

Has sub-components

BNA , GLU , STA , LEU , TRJ
0GM

wwPDB Information

Atom count

123 (62 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-14

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned