ChemComp-JWB: 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo...

Basic information

• Entry: Database: PDB chemical components / ID: JWB
• Name: Name: 2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid

Chemical information

Composition

Formula: C₁₁H₁₃NO₄ / Number of atoms: 29 / Formula weight: 223.225 / Formal charge: 0

Others

6ra1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RA1

History

Create component	Apr 5, 2019
Initial release	Nov 27, 2019

• External links: UniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: OC(=O)CN1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O
• OpenEye OEToolkits 2.0.7: C1CC2CC1C3C2C(=O)N(C3=O)CC(=O)O

SMILES CANONICAL

• CACTVS 3.385: OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
• OpenEye OEToolkits 2.0.7: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O)O

InChI

• InChI 1.03: InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6+,8-,9+

InChIKey

• InChI 1.03: VYOORNQXSKWLPQ-RNMOGIQJSA-N

PDB entries

Showing all 1 items

PDB-6ra1:
Human Cyclophilin D in complex with norbornane fragment derivative