Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

D1S : Summary

Code

D1S

One-letter code

X

Molecule name

(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
OpenEye OEToolkits 1.7.0 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[3-(dimethylamino)propylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Formula

C33 H50 N4 O8

Formal charge

0

Molecular weight

630.772 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(NCCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
SMILES CACTVS 3.370 CO[CH]1C[CH](C)CC2=C(NCCCN(C)C)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O
SMILES OpenEye OEToolkits 1.7.0 CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCN(C)C)C)OC)OC(=O)N)C)C)O)OC
Canonical SMILES CACTVS 3.370 CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)C(=O)C=C(NC(=O)C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)\C)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC

IUPAC InChI

InChI=1S/C33H50N4O8/c1-19-15-23-28(35-13-10-14-37(5)6)25(38)18-24(30(23)40)36-32(41)20(2)11-9-12-26(43-7)31(45-33(34)42)22(4)17-21(3)29(39)27(16-19)44-8/h9,11-12,17-19,21,26-27,29,31,35,39H,10,13-16H2,1-8H3,(H2,34,42)(H,36,41)/b12-9-,20-11+,22-17+/t19-,21+,26+,27+,29-,31+/m1/s1

IUPAC InChI key

UNPSMUMJWYZQHC-CYVBNFEDSA-N
D1S

wwPDB Information

Atom count

95 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-12-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned