ChemComp-YC2: N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbam...

Basic information

• Entry: Database: PDB chemical components / ID: YC2
• Name: Name: N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid; Synonyms: (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid

Chemical information

Composition

Formula: C₁₉H₂₄IN₃O₈ / Number of atoms: 55 / Formula weight: 549.314 / Formal charge: 0

Others

3d7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D7H

History

Create component	Jun 5, 2008
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
• CACTVS 3.341: OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)I

SMILES CANONICAL

• CACTVS 3.341: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)I

InChI

• InChI 1.03: InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1

InChIKey

• InChI 1.03: ROXRILBFJQYPNZ-KBPBESRZSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid
• OpenEye OEToolkits 1.5.0: (2S)-2-[[(2S)-1-hydroxy-6-[(4-iodophenyl)carbonylamino]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid

PDB entries

Showing all 1 items

PDB-3d7h:
A high resolution crystal structure of human glutamate carboxypeptidase II (GCPII) in a complex with DCIBzL, a urea-based inhibitor