Chemical Components in the PDB

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7Z7 : Summary

Code

7Z7

One-letter code

X

Molecule name

(2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2,3-bis(oxidanyl)-~{N}-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide

Formula

C20 H19 N5 O4

Formal charge

0

Molecular weight

393.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)C(CO)O
Canonical SMILES CACTVS 3.385 OC[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)[C@H](CO)O

IUPAC InChI

InChI=1S/C20H19N5O4/c26-11-18(27)19(28)22-8-12-2-1-3-14(6-12)25-20(29)15(10-23-25)17-7-13-9-21-5-4-16(13)24-17/h1-7,9-10,18,24,26-27,29H,8,11H2,(H,22,28)/t18-/m0/s1

IUPAC InChI key

RWODSWBBNXCAKK-SFHVURJKSA-N
7Z7

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned