Chemical Components in the PDB

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BSJ : Summary

Code

BSJ

One-letter code

X

Molecule name

(3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(3R)-4-[[3-[2-[3-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-3,4-dihydroxy-oxan-2-yl]methylamino]-3-oxo-propyl]sulfanylethylideneamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

Formula

C36 H62 N11 O23 P3 S

Formal charge

0

Molecular weight

1141.924 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)\N=C/CSCCC(=O)NCC3OC(OC2C(O)C(O)C(N)CC2N)C(N)C(O)C3O)n4c5ncnc(N)c5nc4
SMILES CACTVS 3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)N=CCSCCC(=O)NC[CH]4O[CH](O[CH]5[CH](N)C[CH](N)[CH](O)[CH]5O)[CH](N)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)N=CCSCCC(=O)NCC4C(C(C(C(O4)OC5C(CC(C(C5O)O)N)N)N)O)O)O
Canonical SMILES CACTVS 3.341 CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)N=CCSCCC(=O)NC[C@H]4O[C@H](O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O)[C@H](N)[C@@H](O)[C@@H]4O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)/N=C\CSCCC(=O)NC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@@H]5[C@H](C[C@H]([C@@H]([C@H]5O)O)N)N)N)O)O)O

IUPAC InChI

InChI=1S/C36H62N11O23P3S/c1-36(2,12-65-73(62,63)70-72(60,61)64-11-18-29(69-71(57,58)59)27(54)34(66-18)47-14-46-22-31(40)44-13-45-32(22)47)30(55)33(56)42-5-3-19(48)41-6-8-74-7-4-20(49)43-10-17-24(51)25(52)21(39)35(67-17)68-28-16(38)9-15(37)23(50)26(28)53/h6,13-18,21,23-30,34-35,50-55H,3-5,7-12,37-39H2,1-2H3,(H,42,56)(H,43,49)(H,60,61)(H,62,63)(H2,40,44,45)(H2,57,58,59)/b41-6-/t15-,16+,17-,18-,21-,23+,24-,25-,26-,27-,28-,29-,30+,34-,35-/m1/s1

IUPAC InChI key

HXXBCMJRHXNFMC-BOUWNZBBSA-N
BSJ

wwPDB Information

Atom count

136 (74 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned