Chemical Components in the PDB

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989 : Summary

Code

989

One-letter code

X

Molecule name

2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID

Synonyms

COMPOUND 12
N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid
OpenEye OEToolkits 1.5.0 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl]-(carboxycarbonyl)amino]benzoic acid

Formula

C29 H31 N3 O7

Formal charge

0

Molecular weight

533.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)NC(=O)C)c3ccccc3C(=O)O)C(=O)O
SMILES CACTVS 3.341 CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C
Canonical SMILES CACTVS 3.341 CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C

IUPAC InChI

InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1

IUPAC InChI key

UESXELNYBIOROE-QHCPKHFHSA-N
989

wwPDB Information

Atom count

70 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-01-30

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned