Chemical Components in the PDB

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W7E : Summary

Code

W7E

One-letter code

X

Molecule name

2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

Synonyms

2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid

Systematic names

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

Formula

C24 H26 N4 O7 S

Formal charge

0

Molecular weight

514.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(C(=O)O)Cc3ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)cc3
SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)

IUPAC InChI key

YPEMYPUMNYOIMU-UHFFFAOYSA-N
W7E

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-01

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned