Chemical Components in the PDB

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JJ1 : Summary

Code

JJ1

One-letter code

X

Molecule name

N-[(1S)-1-{[(1S)-5-AMINO-1-[(2-CYCLOHEXYLETHYL)CARBAMOYL]PENTYL]CARBAMOYL}-2-HYDROXYETHYL]-10-HYDROXYDECANAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(10-hydroxydecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
OpenEye OEToolkits 1.9.2 N-[(2S)-1-[[(2S)-6-azanyl-1-(2-cyclohexylethylamino)-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-10-oxidanyl-decanamide

Formula

C27 H52 N4 O5

Formal charge

0

Molecular weight

512.726 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)NCCC1CCCCC1)CCCCN)CO)CCCCCCCCCO
SMILES CACTVS 3.385 NCCCC[CH](NC(=O)[CH](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)CCNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)CCCCCCCCCO
Canonical SMILES CACTVS 3.385 NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO

IUPAC InChI

InChI=1S/C27H52N4O5/c28-18-11-10-15-23(26(35)29-19-17-22-13-7-6-8-14-22)31-27(36)24(21-33)30-25(34)16-9-4-2-1-3-5-12-20-32/h22-24,32-33H,1-21,28H2,(H,29,35)(H,30,34)(H,31,36)/t23-,24-/m0/s1

IUPAC InChI key

WOFDCVFMMXKBIZ-ZEQRLZLVSA-N
JJ1

wwPDB Information

Atom count

88 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-20

Last modified at

2014-09-19

Status

Released

Obsoleted

Not Assigned