Chemical Components in the PDB

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063 : Summary

Code

063

One-letter code

X

Molecule name

4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-{[(1R)-6-{2-[2-({N~5~-[N,N'-bis(tert-butoxycarbonyl)carbamimidoyl]-N~2~-(tert-butoxycarbonyl)-L-ornithyl}amino)ethoxy]ethoxy}-1-methyl-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro[1,1'-biphenyl]-4-carboxylic acid
OpenEye OEToolkits 2.0.7 4-[4-[[(1~{R})-6-[2-[2-[[(2~{S})-5-[[~{N},~{N}'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]-2-fluoranyl-phenyl]benzoic acid

Formula

C53 H69 F N8 O13 S

Formal charge

0

Molecular weight

1077.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1CCc5c(C1(CC(Nc2nccs2)=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CCCNC(NC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5ccc(cc5)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1(c2cc(c(cc2CCN1)OCCOCCNC(=O)C(CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H](CCCNC(NC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5ccc(cc5)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(c2cc(c(cc2CCN1)OCCOCCNC(=O)[C@H](CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5

IUPAC InChI

InChI=1S/C53H69FN8O13S/c1-50(2,3)73-47(67)59-39(12-11-20-56-45(61-48(68)74-51(4,5)6)62-49(69)75-52(7,8)9)43(64)55-22-24-70-25-26-71-40-28-34-19-21-58-53(10,31-42(63)60-46-57-23-27-76-46)37(34)30-41(40)72-35-17-18-36(38(54)29-35)32-13-15-33(16-14-32)44(65)66/h13-18,23,27-30,39,58H,11-12,19-22,24-26,31H2,1-10H3,(H,55,64)(H,59,67)(H,65,66)(H,57,60,63)(H2,56,61,62,68,69)/t39-,53+/m0/s1

IUPAC InChI key

BOAJXEFAPWTSFX-FXASYPJLSA-N
063

wwPDB Information

Atom count

145 (76 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-20

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned