Chemical Components in the PDB

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QP2 : Summary

Code

QP2

One-letter code

X

Molecule name

(4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,5S)-3-{[(3S,5S)-5-({[amino(dihydroxy)methyl]amino}methyl)pyrrolidin-3-yl]sulfanyl}-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (2~{S},3~{R})-4-[(3~{S},5~{S})-5-[[[azanyl-bis(oxidanyl)methyl]amino]methyl]pyrrolidin-3-yl]sulfanyl-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid

Formula

C16 H28 N4 O7 S

Formal charge

0

Molecular weight

420.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)[CH]([CH]1NC(=C(S[CH]2CN[CH](CNC(N)(O)O)C2)[CH]1C)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1C(NC(=C1SC2CC(NC2)CNC(N)(O)O)C(=O)O)C(C(C)O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2CN[C@H](CNC(N)(O)O)C2)[C@@H]1C)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNC(N)(O)O)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

IUPAC InChI

InChI=1S/C16H28N4O7S/c1-6-11(10(7(2)21)14(22)23)20-12(15(24)25)13(6)28-9-3-8(18-5-9)4-19-16(17,26)27/h6-11,18-21,26-27H,3-5,17H2,1-2H3,(H,22,23)(H,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

IUPAC InChI key

VAWRCDOEVLBCMW-VFZPANTDSA-N
QP2

wwPDB Information

Atom count

56 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-14

Last modified at

2021-07-16

Status

Released

Obsoleted

Not Assigned