Chemical Components in the PDB

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BPP : Summary

Code

BPP

One-letter code

X

Molecule name

2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
OpenEye OEToolkits 2.0.7 2-[4-(phenylmethyl)piperidin-1-yl]carbonyl-1~{H}-indole-5-carboximidamide

Formula

C22 H24 N4 O

Formal charge

0

Molecular weight

360.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cc2cc(ccc2[NH]1)C(=N)N)N1CCC(Cc2ccccc2)CC1
SMILES CACTVS 3.385 NC(=N)c1ccc2[nH]c(cc2c1)C(=O)N3CCC(CC3)Cc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)C(=N)N
Canonical SMILES CACTVS 3.385 NC(=N)c1ccc2[nH]c(cc2c1)C(=O)N3CCC(CC3)Cc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\c1ccc2c(c1)cc([nH]2)C(=O)N3CCC(CC3)Cc4ccccc4)/N

IUPAC InChI

InChI=1S/C22H24N4O/c23-21(24)17-6-7-19-18(13-17)14-20(25-19)22(27)26-10-8-16(9-11-26)12-15-4-2-1-3-5-15/h1-7,13-14,16,25H,8-12H2,(H3,23,24)

IUPAC InChI key

UBTZELOICBXALH-UHFFFAOYSA-N
BPP

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-11

Last modified at

2021-04-19

Status

Released

Obsoleted

Not Assigned