Chemical Components in the PDB

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88N : Summary

Code

88N

One-letter code

X

Molecule name

{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 {4-[4-({3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl}amino)-4-oxobutyl]benzyl}propanedioic acid
OpenEye OEToolkits 1.9.2 2-[[4-[4-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butyl]phenyl]methyl]propanedioic acid

Formula

C25 H27 N3 O6 S

Formal charge

0

Molecular weight

497.563 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C(=O)O)Cc1ccc(cc1)CCCC(=O)NCCC(=O)Nc2ccc3nc(sc3c2)C
SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(=O)CCCc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)CCCc3ccc(cc3)CC(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C25H27N3O6S/c1-15-27-20-10-9-18(14-21(20)35-15)28-23(30)11-12-26-22(29)4-2-3-16-5-7-17(8-6-16)13-19(24(31)32)25(33)34/h5-10,14,19H,2-4,11-13H2,1H3,(H,26,29)(H,28,30)(H,31,32)(H,33,34)

IUPAC InChI key

SGFJAJFBGVAOFW-UHFFFAOYSA-N
88N

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-16

Last modified at

2014-09-12

Status

Released

Obsoleted

Not Assigned