Chemical Components in the PDB

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LU7 : Summary

Code

LU7

One-letter code

X

Molecule name

N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide
OpenEye OEToolkits 2.0.7 (2~{S})-~{N}-[5-[3-[3-[[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[2-[2,4-bis(oxidanyl)phenyl]ethanoylamino]butanediamide

Formula

C29 H52 N10 O6

Formal charge

0

Molecular weight

636.787 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc1cc(O)ccc1CC(=O)NC(CC(N)=O)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCCN\C(=N)N
SMILES CACTVS 3.385 N[CH](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)N)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\N)/NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(cc1O)O)N

IUPAC InChI

InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1

IUPAC InChI key

FTNICLJXPYLDAH-GOTSBHOMSA-N
LU7

wwPDB Information

Atom count

97 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned