Chemical Components in the PDB

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0IU : Summary

Code

0IU

One-letter code

X

Molecule name

(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide

Synonyms

P2-P3 butanediamide renin inhibitor (1)

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
OpenEye OEToolkits 1.6.1 (2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N-[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-heptan-2-yl]-N'-(2-dimethylamino-2-oxo-ethyl)-N'-[(1S)-1-phenylethyl]butanediamide

Formula

C34 H53 N5 O5 S

Formal charge

0

Molecular weight

643.88 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C
SMILES CACTVS 3.352 CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(=O)N(CC(=O)N(C)C)[CH](C)c2ccccc2)Cc3csc(N)n3
Canonical SMILES CACTVS 3.352 CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)C)[C@@H](C)c2ccccc2)Cc3csc(N)n3

IUPAC InChI

InChI=1S/C34H53N5O5S/c1-22(2)16-29(40)32(43)28(17-24-12-8-6-9-13-24)37-33(44)26(18-27-21-45-34(35)36-27)19-30(41)39(20-31(42)38(4)5)23(3)25-14-10-7-11-15-25/h7,10-11,14-15,21-24,26,28-29,32,40,43H,6,8-9,12-13,16-20H2,1-5H3,(H2,35,36)(H,37,44)/t23-,26+,28-,29-,32+/m0/s1

IUPAC InChI key

OXJHMLABLLIRCI-MKLHLGAXSA-N
0IU

wwPDB Information

Atom count

98 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned