Chemical Components in the PDB

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SNA : Summary

Code

SNA

One-letter code

X

Molecule name

N-{1-[5-(1-CARBAMOYL-2-MERCAPTO-ETHYLCARBAMOYL)-PENTYLCARBAMOYL]-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYL}-3-{2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ACETYLAMINO}-SUCCINAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-alpha-aspartyl-N-(6-{[2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino}-6-oxohexyl)-4-[difluoro(phosphono)methyl]-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 4-[[(2S)-1-[[6-[[(2S)-1-amino-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexyl]amino]-3-[4-(difluoro-phosphono-methyl)phenyl]-1-oxo-propan-2-yl]amino]-3-[2-[4-(difluoro-phosphono-methyl)phenyl]ethanoylamino]-4-oxo-butanoic acid

Formula

C32 H41 F4 N5 O13 P2 S

Formal charge

0

Molecular weight

873.7 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 FC(F)(c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NCCCCCC(=O)NC(C(=O)N)CS)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)CC(=O)O)P(=O)(O)O
SMILES CACTVS 3.341 NC(=O)C(CS)NC(=O)CCCCCNC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)NCCCCCC(=O)NC(CS)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
Canonical SMILES CACTVS 3.341 NC(=O)C(CS)NC(=O)CCCCCNC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc2ccc(cc2)C(F)(F)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)NCCCCCC(=O)N[C@H](CS)C(=O)N)NC(=O)C(CC(=O)O)NC(=O)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O

IUPAC InChI

InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23?,24?/m0/s1

IUPAC InChI key

JNKZDIBIDJQPGC-BOMBAVFCSA-N
SNA

wwPDB Information

Atom count

98 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned