Chemical Components in the PDB

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INZ : Summary

Code

INZ

One-letter code

X

Molecule name

2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acid
OpenEye OEToolkits 1.5.0 2-[4-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

Formula

C27 H33 N3 O9

Formal charge

0

Molecular weight

543.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)NC(C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)C(=O)O)cc1)Cc2ccccc2
SMILES CACTVS 3.341 CCCCCNC(=O)[CH](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[CH](Cc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCNC(=O)C(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)NC(Cc2ccccc2)C(=O)O
Canonical SMILES CACTVS 3.341 CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)O

IUPAC InChI

InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1

IUPAC InChI key

BKONADSQADEJJP-SFTDATJTSA-N
INZ

wwPDB Information

Atom count

72 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-11-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned