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- ChemComp-RX3: N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLE... -

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Basic information

EntryDatabase: PDB chemical components / ID: RX3
NameName: N-({(1S,2R)-2-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-trypt
Synonyms: RXPA380

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Chemical information

Composition
Formula: C33H36N3O7P / Number of atoms: 80 / Formula weight: 617.629 / Formal charge: 0
Others

2oc2

PHQ

PPH

IQ0

TRP

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RX3 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2OC2 / Subcomponent: PHQ, PPH, IQ0, TRP
History
Create componentJan 4, 2007
Modify subcomponent listMar 8, 2008
Modify processing siteMar 8, 2008
Modify synonymsMar 8, 2008
Modify descriptorJun 4, 2011
Modify subcomponent listApr 2, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCCC5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1

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InChIKey

InChI 1.03IMPJIKIXNAGRCR-RRFVUZEHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({(1S,2R)-2-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-tryptophan
OpenEye OEToolkits 1.5.0(2S)-2-[[(1S)-2-[hydroxy-(2-phenyl-1-phenylmethoxycarbonylamino-ethyl)phosphoryl]cyclopentyl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid

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PDB entries

Showing all 2 items

PDB-2oc2:
Structure of testis ACE with RXPA380

PDB-2x96:
Crystal structure of AnCE-RXPA380 complex

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