Chemical Components in the PDB

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Y30 : Summary

Code

Y30

One-letter code

X

Molecule name

3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3-[(1R)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

Formula

C30 H29 Cl2 N3 O5

Formal charge

0

Molecular weight

582.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl)cc3nc4C(=O)O)C(=O)NC(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O
Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O

IUPAC InChI

InChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1

IUPAC InChI key

PESUUIPTWNTJKA-MHZLTWQESA-N
Y30

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-11

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned