ChemComp-R2Z: N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propyliden...

Basic information

• Entry: Database: PDB chemical components / ID: R2Z
• Name: Name: N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide

Chemical information

Composition

Formula: C₁₆H₂₉N₆O₇P / Number of atoms: 59 / Formula weight: 448.411 / Formal charge: 0

Others

3tcz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R2Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TCZ

History

Create component	Aug 23, 2011

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

Details

SMILES

• ACDLabs 12.01: O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC=O)COP(=O)(O)O)\CCC1
• CACTVS 3.370: NC(=N)NCCC[CH](NC(=O)[CH]1CCCC1=C[CH](CO[P](O)(O)=O)NC=O)C(N)=O
• OpenEye OEToolkits 1.7.2: C1CC(C(=CC(COP(=O)(O)O)NC=O)C1)C(=O)NC(CCCNC(=N)N)C(=O)N

SMILES CANONICAL

• CACTVS 3.370: NC(=N)NCCC[C@H](NC(=O)[C@@H]\1CCCC\1=C/[C@H](CO[P](O)(O)=O)NC=O)C(N)=O
• OpenEye OEToolkits 1.7.2: [H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@@H]\1CCC/C1=C/[C@H](COP(=O)(O)O)NC=O

InChI

• InChI 1.03: InChI=1S/C16H29N6O7P/c17-14(24)13(5-2-6-20-16(18)19)22-15(25)12-4-1-3-10(12)7-11(21-9-23)8-29-30(26,27)28/h7,9,11-13H,1-6,8H2,(H2,17,24)(H,21,23)(H,22,25)(H4,18,19,20)(H2,26,27,28)/b10-7-/t11-,12-,13+/m1/s1

InChIKey

• InChI 1.03: MJUGXILKLYSLII-VOEDMNTOSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide
• OpenEye OEToolkits 1.7.2: [(2R,3Z)-3-[(2R)-2-[[(2S)-1-azanyl-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]carbamoyl]cyclopentylidene]-2-formamido-propyl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-3tcz:
Human Pin1 bound to cis peptidomimetic inhibitor