Chemical Components in the PDB

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XVG : Summary

Code

XVG

One-letter code

X

Molecule name

1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(2S)-2-{[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 2.0.7 2-[(2~{S})-2-[[(2~{Z})-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-3-oxidanylidene-propyl]-4-[2-[5,6-bis(oxidanyl)-1,3-bis(oxidanylidene)isoindol-2-yl]ethylcarbamoyl]-1,3-dihydropyrazole-5-carboxylic acid

Formula

C27 H27 Cl N8 O12 S

Formal charge

0

Molecular weight

723.068 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C(O)=O)(C)O\N=C(\c1nc(N)sc1Cl)C(NC(C=O)CN2NC(=C(C2)C(NCCN4C(=O)c3cc(O)c(cc3C4=O)O)=O)C(O)=O)=O
SMILES CACTVS 3.385 CC(C)(ON=C(C(=O)N[CH](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C(=O)O)ON=C(c1c(sc(n1)N)Cl)C(=O)NC(CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O
Canonical SMILES CACTVS 3.385 CC(C)(O\N=C(/C(=O)N[C@@H](CN1CC(=C(N1)C(O)=O)C(=O)NCCN2C(=O)c3cc(O)c(O)cc3C2=O)C=O)c4nc(N)sc4Cl)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C(=O)O)O/N=C(/c1c(sc(n1)N)Cl)\C(=O)N[C@@H](CN2CC(=C(N2)C(=O)O)C(=O)NCCN3C(=O)c4cc(c(cc4C3=O)O)O)C=O

IUPAC InChI

InChI=1S/C27H27ClN8O12S/c1-27(2,25(46)47)48-34-18(17-19(28)49-26(29)32-17)21(41)31-10(9-37)7-35-8-13(16(33-35)24(44)45)20(40)30-3-4-36-22(42)11-5-14(38)15(39)6-12(11)23(36)43/h5-6,9-10,33,38-39H,3-4,7-8H2,1-2H3,(H2,29,32)(H,30,40)(H,31,41)(H,44,45)(H,46,47)/b34-18-/t10-/m0/s1

IUPAC InChI key

USNGVNQJWJJOSD-RUDQHFNBSA-N
XVG

wwPDB Information

Atom count

76 (49 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-15

Last modified at

2021-04-23

Status

Released

Obsoleted

Not Assigned