Chemical Components in the PDB

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BAV : Summary

Code

BAV

One-letter code

X

Molecule name

(3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione

Synonyms

(3S,14R,16S)-16-[(R)-1-Hydroxy-2-(3-isopropyl-benzylamino)-ethyl]-3,4,14-trimethyl-1,4diaza-cyclohexadecane-2,5-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione
OpenEye OEToolkits 1.5.0 (3S,14R,16S)-16-[(1R)-1-hydroxy-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5-dione

Formula

C29 H49 N3 O3

Formal charge

0

Molecular weight

487.718 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(C(O)CNCc1cccc(c1)C(C)C)CC(C)CCCCCCCCC(=O)N(C)C2C
SMILES CACTVS 3.341 CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCCCCCCCC(=O)N(C)[CH](C)C(=O)N2)c1
SMILES OpenEye OEToolkits 1.5.0 CC1CCCCCCCCC(=O)N(C(C(=O)NC(C1)C(CNCc2cccc(c2)C(C)C)O)C)C
Canonical SMILES CACTVS 3.341 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CCCCCCCCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNCc2cccc(c2)C(C)C)O)C)C

IUPAC InChI

InChI=1S/C29H49N3O3/c1-21(2)25-15-12-14-24(18-25)19-30-20-27(33)26-17-22(3)13-10-8-6-7-9-11-16-28(34)32(5)23(4)29(35)31-26/h12,14-15,18,21-23,26-27,30,33H,6-11,13,16-17,19-20H2,1-5H3,(H,31,35)/t22-,23+,26+,27-/m1/s1

IUPAC InChI key

LHBBUGLYVFZUTH-GXVHRJHYSA-N
BAV

wwPDB Information

Atom count

84 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned