Chemical Components in the PDB

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9L1 : Summary

Code

9L1

One-letter code

X

Molecule name

5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
OpenEye OEToolkits 2.0.6 5-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]benzene-1,3-dicarboxylic acid

Formula

C32 H45 N O6

Formal charge

0

Molecular weight

539.703 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(C(O)=O)cc(C(O)=O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3)O)CCC45C)C)=O
SMILES CACTVS 3.385 C[CH](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[CH]2CC[CH]3[CH]4CC[CH]5C[CH](O)CC[C]5(C)[CH]4CC[C]23C
SMILES OpenEye OEToolkits 2.0.6 CC(CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C
Canonical SMILES CACTVS 3.385 C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CCC(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C

IUPAC InChI

InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1

IUPAC InChI key

BFYYXWCXPZTBMZ-ZCONXCDASA-N
9L1

wwPDB Information

Atom count

84 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-19

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned