Chemical Components in the PDB

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D3A : Summary

Code

D3A

One-letter code

X

Molecule name

(1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]ethanoic acid

Formula

C29 H31 Cl N2 O6

Formal charge

0

Molecular weight

539.019 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC5CCN(C(=O)CC3OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)CC5
SMILES CACTVS 3.370 COc1cccc([CH]2O[CH](CC(=O)N3CC[CH](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC
SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1OC)C2c3cc(ccc3-n4cccc4C(O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl
Canonical SMILES CACTVS 3.370 COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](CC3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cccc(c1OC)[C@@H]2c3cc(ccc3-n4cccc4[C@H](O2)CC(=O)N5CCC(CC5)CC(=O)O)Cl

IUPAC InChI

InChI=1S/C29H31ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3-9,12,16,18,25,28H,10-11,13-15,17H2,1-2H3,(H,34,35)/t25-,28-/m1/s1

IUPAC InChI key

MSSQOQPKGAMUSY-LEAFIULHSA-N
D3A

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned