Chemical Components in the PDB

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700 : Summary

Code

700

One-letter code

X

Molecule name

[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid
OpenEye OEToolkits 1.5.0 1-[(2S)-2-[(5-chloro-1H-indol-2-yl)carbonylamino]-3-phenyl-propanoyl]azetidine-3-carboxylic acid

Formula

C22 H20 Cl N3 O4

Formal charge

0

Molecular weight

425.865 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
SMILES CACTVS 3.341 OC(=O)[CH]1CN(C1)C(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl
Canonical SMILES CACTVS 3.341 OC(=O)[C@H]1CN(C1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3[nH]c4ccc(Cl)cc4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@@H](C(=O)N2CC(C2)C(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)Cl

IUPAC InChI

InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1

IUPAC InChI key

RONLONYAIBUEKT-IBGZPJMESA-N
700

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-09

Last modified at

2020-01-25

Status

Released

Obsoleted

Not Assigned