Chemical Components in the PDB

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BDA : Summary

Code

BDA

One-letter code

X

Molecule name

4-METHYLBENZYL-N-BIS[DAUNOMYCIN]

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,3S,4S,6R,2'S,3'S,4'S,6'R)-N,N'-(benzene-1,4-diyldimethanediyl)bis(6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyltetrahydro-2H-pyran-4-aminium) (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-oxan-4-yl]-[[4-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-oxan-4-yl]azaniumylmethyl]phenyl]methyl]azanium

Formula

C62 H66 N2 O20

Formal charge

2

Molecular weight

1159.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(O)c%11c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)C)CC%11OC4OC(C)C(O)C(C4)[NH2+]Cc5ccc(cc5)C[NH2+]C%10C(O)C(OC(OC9c8c(O)c7C(=O)c6c(OC)cccc6C(=O)c7c(O)c8CC(O)(C(=O)C)C9)C%10)C
SMILES CACTVS 3.341 COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([NH2+]Cc6ccc(C[NH2+][CH]7C[CH](O[CH](C)[CH]7O)O[CH]8C[C](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)[NH2+]Cc6ccc(cc6)C[NH2+]C7CC(OC(C7O)C)OC8CC(Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)O
Canonical SMILES CACTVS 3.341 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH2+]Cc6ccc(C[NH2+][C@H]7C[C@@H](O[C@@H](C)[C@H]7O)O[C@H]8C[C@@](O)(Cc9c(O)c%10C(=O)c%11cccc(OC)c%11C(=O)c%10c(O)c89)C(C)=O)cc6)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)[NH2+]Cc6ccc(cc6)C[NH2+][C@H]7C[C@@H](O[C@H]([C@H]7O)C)O[C@H]8C[C@@](Cc9c8c(c1c(c9O)C(=O)c2cccc(c2C1=O)OC)O)(C(=O)C)O)O

IUPAC InChI

InChI=1S/C62H64N2O20/c1-25-51(67)35(17-41(81-25)83-39-21-61(77,27(3)65)19-33-45(39)59(75)49-47(55(33)71)53(69)31-9-7-11-37(79-5)43(31)57(49)73)63-23-29-13-15-30(16-14-29)24-64-36-18-42(82-26(2)52(36)68)84-40-22-62(78,28(4)66)20-34-46(40)60(76)50-48(56(34)72)54(70)32-10-8-12-38(80-6)44(32)58(50)74/h7-16,25-26,35-36,39-42,51-52,63-64,67-68,71-72,75-78H,17-24H2,1-6H3/p+2/t25-,26-,35-,36-,39-,40-,41-,42-,51+,52+,61-,62-/m0/s1

IUPAC InChI key

HTOLWQNKVYAHLB-MJSRGEEMSA-P
BDA

wwPDB Information

Atom count

150 (84 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned