Chemical Components in the PDB

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0PO : Summary

Code

0PO

One-letter code

X

Molecule name

N-[(1R)-1-{[(1S,2S)-1-benzyl-3-{(2R,4S)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]quinoline-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-{[(2S,3R)-4-{(2S,4R)-2-(tert-butylcarbamoyl)-4-[(pyridin-3-ylmethyl)sulfanyl]piperidin-1-yl}-3-hydroxy-1-phenylbutan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
OpenEye OEToolkits 1.7.0 N-[(2S)-1-[[(2S,3R)-4-[(1S,2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethylsulfanyl)piperidin-1-yl]-3-hydroxy-1-phenyl-butan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]quinoline-2-carboxamide

Formula

C41 H52 N6 O4 S

Formal charge

0

Molecular weight

724.954 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1nc2c(cc1)cccc2)NC(C(=O)NC(C(O)CN4C(C(=O)NC(C)(C)C)CC(SCc3cccnc3)CC4)Cc5ccccc5)C(C)C
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)c1ccc2ccccc2n1)C(=O)N[CH](Cc3ccccc3)[CH](O)CN4CC[CH](C[CH]4C(=O)NC(C)(C)C)SCc5cccnc5
SMILES OpenEye OEToolkits 1.7.0 CC(C)C(C(=O)NC(Cc1ccccc1)C(CN2CCC(CC2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4
Canonical SMILES CACTVS 3.370 CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN4CC[C@H](C[C@H]4C(=O)NC(C)(C)C)SCc5cccnc5
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@@]2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)SCc3cccnc3)O)NC(=O)c4ccc5ccccc5n4

IUPAC InChI

InChI=1S/C41H52N6O4S/c1-27(2)37(45-38(49)33-18-17-30-15-9-10-16-32(30)43-33)40(51)44-34(22-28-12-7-6-8-13-28)36(48)25-47-21-19-31(52-26-29-14-11-20-42-24-29)23-35(47)39(50)46-41(3,4)5/h6-18,20,24,27,31,34-37,48H,19,21-23,25-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1

IUPAC InChI key

IMPWGYVYFQPDFN-SZNOJMITSA-N
0PO

wwPDB Information

Atom count

104 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-07

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned