Chemical Components in the PDB

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RPV : Summary

Code

RPV

One-letter code

X

Molecule name

5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 5-[3-(1~{H}-indol-3-yl)propanoylamino]-1-phenyl-pyrazole-4-carboxylic acid

Formula

C21 H18 N4 O3

Formal charge

0

Molecular weight

374.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1)n2ncc(C(O)=O)c2NC(CCc4c3c(cccc3)nc4)=O
SMILES CACTVS 3.385 OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4ccccc34
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)O)NC(=O)CCc3c[nH]c4c3cccc4
Canonical SMILES CACTVS 3.385 OC(=O)c1cnn(c2ccccc2)c1NC(=O)CCc3c[nH]c4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)O)NC(=O)CCc3c[nH]c4c3cccc4

IUPAC InChI

InChI=1S/C21H18N4O3/c26-19(11-10-14-12-22-18-9-5-4-8-16(14)18)24-20-17(21(27)28)13-23-25(20)15-6-2-1-3-7-15/h1-9,12-13,22H,10-11H2,(H,24,26)(H,27,28)

IUPAC InChI key

QMJGNSVNJWLCNN-UHFFFAOYSA-N
RPV

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-20

Last modified at

2020-07-10

Status

Released

Obsoleted

Not Assigned