Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YTA : Summary

Code

YTA

One-letter code

X

Molecule name

yatakemycin-adenine nucleobase adduct

Systematic names

ProgramVersionName
ACDLabs 12.01 S-methyl 6-[(8R)-8-[(6-amino-3H-purin-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate
OpenEye OEToolkits 2.0.6 ~{S}-methyl 6-[[(8~{R})-8-[(6-azanylpurin-3-yl)methyl]-6-[(6-methoxy-5-oxidanyl-1~{H}-indol-2-yl)carbonyl]-4-oxidanyl-7,8-dihydro-3~{H}-pyrrolo[3,2-e]indol-2-yl]carbonyl]-4-methoxy-5-oxidanyl-7,8-dihydro-3~{H}-pyrrolo[3,2-e]indole-2-carbothioate

Formula

C40 H34 N10 O8 S

Formal charge

0

Molecular weight

814.825 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O)OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10
SMILES CACTVS 3.385 COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH](Cn4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)SC
SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N
Canonical SMILES CACTVS 3.385 COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](Cn4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)SC
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N

IUPAC InChI

InChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17,45-47,51-53H,4-5,12-13,41H2,1-3H3/t17-/m1/s1

IUPAC InChI key

FJMCEQLVMJYVHU-QGZVFWFLSA-N
YTA

wwPDB Information

Atom count

93 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-20

Last modified at

2017-07-14

Status

Released

Obsoleted

Not Assigned