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E5Y : Summary

Code

E5Y

One-letter code

X

Molecule name

(5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
OpenEye OEToolkits 2.0.6 (5~{S},8~{S},10~{R})-4,5,10-trimethyl-8-[(1~{R})-1-oxidanyl-2-[(5-propyl-1~{H}-pyrazol-3-yl)methylamino]ethyl]-1-oxa-4,7-diazacyclohexadecane-3,6-dione

Formula

C25 H45 N5 O4

Formal charge

0

Molecular weight

479.656 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(CNCC(C1CC(CCCCCCOCC(=O)N(C(C(N1)=O)C)C)C)O)cc(CCC)nn2
SMILES CACTVS 3.385 CCCc1[nH]nc(CNC[CH](O)[CH]2C[CH](C)CCCCCCOCC(=O)N(C)[CH](C)C(=O)N2)c1
SMILES OpenEye OEToolkits 2.0.6 CCCc1cc(n[nH]1)CNCC(C2CC(CCCCCCOCC(=O)N(C(C(=O)N2)C)C)C)O
Canonical SMILES CACTVS 3.385 CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCc1cc(n[nH]1)CNC[C@H]([C@@H]2C[C@@H](CCCCCCOCC(=O)N([C@H](C(=O)N2)C)C)C)O

IUPAC InChI

InChI=1S/C25H45N5O4/c1-5-10-20-14-21(29-28-20)15-26-16-23(31)22-13-18(2)11-8-6-7-9-12-34-17-24(32)30(4)19(3)25(33)27-22/h14,18-19,22-23,26,31H,5-13,15-17H2,1-4H3,(H,27,33)(H,28,29)/t18-,19+,22+,23-/m1/s1

IUPAC InChI key

NLWPKRWRLRUIHJ-CQIJRDABSA-N
E5Y

wwPDB Information

Atom count

79 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-04

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned