Chemical Components in the PDB

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1C5 : Summary

Code

1C5

One-letter code

X

Molecule name

[[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-acetyl-O-phosphono-L-tyrosyl-N-[(1R)-1-carbamoyl-3-cyclohexylpropyl]-L-alpha-glutamine
OpenEye OEToolkits 1.5.0 (4S)-4-[[(2S)-2-acetamido-3-(4-phosphonooxyphenyl)propanoyl]amino]-5-[[(2R)-1-amino-4-cyclohexyl-1-oxo-butan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C26 H39 N4 O10 P

Formal charge

0

Molecular weight

598.582 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC2CCCCC2)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC2CCCCC2)C(=O)N
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC2CCCCC2)C(=O)N

IUPAC InChI

InChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1

IUPAC InChI key

MYZLOAXXVDGNMQ-FSSWDIPSSA-N
1C5

wwPDB Information

Atom count

80 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned