Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3B2 : Summary

Code

3B2

One-letter code

X

Molecule name

(14R)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (14R)-14-hydroxy-15,15-dimethyl-1-[5-({[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}methyl)-1,2-oxazol-3-yl]-4,9,13-trioxo-2-thia-5,8,12-triazahexadecan-16-yl dihydrogen phosphate
OpenEye OEToolkits 1.9.2 [(3R)-2,2-dimethyl-4-[[3-[2-[2-[[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanylmethyl]-1,2-oxazol-3-yl]methylsulfanyl]ethanoylamino]ethylamino]-3-oxidanylidene-propyl]amino]-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate

Formula

C23 H36 N5 O10 P S2

Formal charge

0

Molecular weight

637.663 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)CSCc1noc(c1)CSCc2noc(c2)C
SMILES CACTVS 3.385 Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O)c2)c1
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(no1)CSCc2cc(no2)CSCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Cc1onc(CSCc2onc(CSCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O)c2)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(no1)CSCc2cc(no2)CSCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C23H36N5O10PS2/c1-15-8-16(27-37-15)10-40-12-18-9-17(28-38-18)11-41-13-20(30)25-7-6-24-19(29)4-5-26-22(32)21(31)23(2,3)14-36-39(33,34)35/h8-9,21,31H,4-7,10-14H2,1-3H3,(H,24,29)(H,25,30)(H,26,32)(H2,33,34,35)/t21-/m0/s1

IUPAC InChI key

NHKWOPAZLQMZIQ-NRFANRHFSA-N
3B2

wwPDB Information

Atom count

77 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-16

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned