Chemical Components in the PDB

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O77 : Summary

Code

O77

One-letter code

X

Molecule name

N-[(3S)-3-amino-3-carboxypropyl]-L-histidine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3S)-3-amino-3-carboxypropyl]-L-histidine
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-4-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

Formula

C10 H16 N4 O4

Formal charge

0

Molecular weight

256.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(C(NCCC(C(=O)O)N)Cc1cncn1)=O
SMILES CACTVS 3.385 N[CH](CCN[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)CC(C(=O)O)NCCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCN[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c([nH]cn1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1

IUPAC InChI key

PQUPEWJRDBYFHU-YUMQZZPRSA-N
O77

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-17

Last modified at

2019-10-25

Status

Released

Obsoleted

Not Assigned