Chemical Components in the PDB

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VI0 : Summary

Code

VI0

One-letter code

X

Molecule name

(10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (10S)-10-phenyl-10,11-dihydro-5H-pyrimido[4,5-c][2]benzazepin-2-amine
OpenEye OEToolkits 2.0.7 (6~{S})-6-phenyl-6,11-dihydro-5~{H}-pyrimido[4,5-c][2]benzazepin-3-amine

Formula

C18 H16 N4

Formal charge

0

Molecular weight

288.346 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nc2NC(c3ccccc3Cc2cn1)c1ccccc1
SMILES CACTVS 3.385 Nc1ncc2Cc3ccccc3[CH](Nc2n1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2c3ccccc3Cc4cnc(nc4N2)N
Canonical SMILES CACTVS 3.385 Nc1ncc2Cc3ccccc3[C@@H](Nc2n1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H]2c3ccccc3Cc4cnc(nc4N2)N

IUPAC InChI

InChI=1S/C18H16N4/c19-18-20-11-14-10-13-8-4-5-9-15(13)16(21-17(14)22-18)12-6-2-1-3-7-12/h1-9,11,16H,10H2,(H3,19,20,21,22)/t16-/m0/s1

IUPAC InChI key

CBDFYHHMMDZBDU-INIZCTEOSA-N
VI0

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-09

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned