Chemical Components in the PDB

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755 : Summary

Code

755

One-letter code

X

Molecule name

4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-2-[({(1S,2S)-2-[(2,2-dimethylpropanoyl)amino]cyclopentyl}methyl)amino]benzoic acid
OpenEye OEToolkits 2.0.5 4-chloranyl-2-[[(1~{S},2~{S})-2-(2,2-dimethylpropanoylamino)cyclopentyl]methylamino]benzoic acid

Formula

C18 H25 Cl N2 O3

Formal charge

0

Molecular weight

352.856 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)c2c(NCC1C(CCC1)NC(C(C)(C)C)=O)cc(Cl)cc2
SMILES CACTVS 3.385 CC(C)(C)C(=O)N[CH]1CCC[CH]1CNc2cc(Cl)ccc2C(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)C(=O)NC1CCCC1CNc2cc(ccc2C(=O)O)Cl
Canonical SMILES CACTVS 3.385 CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(Cl)ccc2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)(C)C(=O)N[C@H]1CCC[C@H]1CNc2cc(ccc2C(=O)O)Cl

IUPAC InChI

InChI=1S/C18H25ClN2O3/c1-18(2,3)17(24)21-14-6-4-5-11(14)10-20-15-9-12(19)7-8-13(15)16(22)23/h7-9,11,14,20H,4-6,10H2,1-3H3,(H,21,24)(H,22,23)/t11-,14-/m0/s1

IUPAC InChI key

KOHMGERIGIVBEC-FZMZJTMJSA-N
755

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-25

Last modified at

2017-02-24

Status

Released

Obsoleted

Not Assigned