Chemical Components in the PDB

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UDV : Summary

Code

UDV

One-letter code

X

Molecule name

6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine]

Systematic names

ProgramVersionName
ACDLabs 12.01 6'-(4-chlorophenyl)-1'-methyl-8'-(1-methyl-1H-pyrazol-4-yl)spiro[cyclopropane-1,4'-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine]
OpenEye OEToolkits 2.0.7 6-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)spiro[[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4,1'-cyclopropane]

Formula

C23 H19 Cl N6

Formal charge

0

Molecular weight

414.89 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(C)nnc5C1(CC1)N=C(c2c(ccc(c2)c3cn(C)nc3)n45)c6ccc(cc6)Cl
SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2ccc3n4c(C)nnc4C5(CC5)N=C(c6ccc(Cl)cc6)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1-c3ccc(cc3C(=NC24CC4)c5ccc(cc5)Cl)c6cnn(c6)C

IUPAC InChI

InChI=1S/C23H19ClN6/c1-14-27-28-22-23(9-10-23)26-21(15-3-6-18(24)7-4-15)19-11-16(5-8-20(19)30(14)22)17-12-25-29(2)13-17/h3-8,11-13H,9-10H2,1-2H3

IUPAC InChI key

UXTMKNQZSFMNHD-UHFFFAOYSA-N
UDV

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-08

Last modified at

2021-08-27

Status

Released

Obsoleted

Not Assigned